============================================================ | | | 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: 14:40:21 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 = 492068663 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.492069E+09 (real) CNSsolve>evaluate ($count = 11 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 11.0000 (real) CNSsolve>evaluate ($strucfile = "or36_h2o.mtf") {* molec. topology file *} EVALUATE: symbol $STRUCFILE set to "or36_h2o.mtf" (string) CNSsolve>evaluate ($Noeavg = sum) {* Your choice of center, sum *} Assuming literal string "SUM" EVALUATE: symbol $NOEAVG set to "SUM" (string) CNSsolve>evaluate ($xtimes = 1.0) {* apply user selected scale *} EVALUATE: symbol $XTIMES set to 1.00000 (real) CNSsolve>evaluate ($miparm = "PARAM19") {* choice of OPLSX|PARAM19|PARMALLH6|CONTACT *} EVALUATE: symbol $MIPARM set to "PARAM19" (string) CNSsolve>{* === data for the dynamics: cycles and timesteps ==== *} CNSsolve>evaluate ($heatingc = "400") {* heating cycles -- 200 (doubled if RDC) *} EVALUATE: symbol $HEATINGC set to "400" (string) CNSsolve>evaluate ($hotcycle = "2000") {* hot stage cycles -- 1000 (doubled if RDC) *} EVALUATE: symbol $HOTCYCLE set to "2000" (string) CNSsolve>evaluate ($coolcycl = "400") {* cooling cycles -- 200 (doubled if RDC) *} EVALUATE: symbol $COOLCYCL set to "400" (string) CNSsolve>evaluate ($timestepHeat = 0.004 ) {* timestep at heating -- 0.004 *} EVALUATE: symbol $TIMESTEPHEAT set to 0.400000E-02 (real) CNSsolve>evaluate ($timestepHot = 0.004 ) {* timestep at hot stage -- 0.004 *} EVALUATE: symbol $TIMESTEPHOT set to 0.400000E-02 (real) CNSsolve>evaluate ($timestepCool = 0.001 ) {* timestep at cooling -- 0.003 *} EVALUATE: symbol $TIMESTEPCOOL set to 0.100000E-02 (real) CNSsolve>evaluate ($WaterWanted = "yes") EVALUATE: symbol $WATERWANTED set to "yes" (string) CNSsolve> CNSsolve>{* ============= Things you _may_ want to change ============ *} CNSsolve>evaluate ($rootname = "cnsPDB/sa_cns_") EVALUATE: symbol $ROOTNAME set to "cnsPDB/sa_cns_" (string) CNSsolve>evaluate ($outname = "refinedPDB/resa_") EVALUATE: symbol $OUTNAME set to "refinedPDB/resa_" (string) CNSsolve>evaluate ($outwatr = "refinedPDB_w/resa_") EVALUATE: symbol $OUTWATR set to "refinedPDB_w/resa_" (string) CNSsolve>evaluate ($finomega = 100) EVALUATE: symbol $FINOMEGA set to 100.000 (real) CNSsolve>evaluate ($wpdb = "TOPOWAT:boxtyp20.pdb") {* For generate_water.cns *} EVALUATE: symbol $WPDB set to "TOPOWAT:boxtyp20.pdb" (string) CNSsolve>evaluate ($HaveDisu = "no") {* -- Getting ready for S-S bridges -- *} EVALUATE: symbol $HAVEDISU set to "no" (string) CNSsolve>evaluate ($HaveNoe = "yes") ! change to "no" if no NOE data EVALUATE: symbol $HAVENOE set to "yes" (string) CNSsolve>evaluate ($HaveMetalNoe = "no") ! change to "no" if no metal NOE data EVALUATE: symbol $HAVEMETALNOE set to "no" (string) CNSsolve>evaluate ($HaveHbond = "yes") ! EVALUATE: symbol $HAVEHBOND set to "yes" (string) CNSsolve>evaluate ($HaveDih = "yes") ! change to "no" if no DIH data EVALUATE: symbol $HAVEDIH set to "yes" (string) CNSsolve>evaluate ($HaveRDC1 = "yes") ! EVALUATE: symbol $HAVERDC1 set to "yes" (string) CNSsolve>evaluate ($HaveRDC2 = "yes") ! EVALUATE: symbol $HAVERDC2 set to "yes" (string) CNSsolve>evaluate ($noe_rstrs = "or36_noe.tbl") ! File holding the NOE data EVALUATE: symbol $NOE_RSTRS set to "or36_noe.tbl" (string) CNSsolve>evaluate ($metalnoe_rstrs = "or36_metal.tbl") ! File holding NOEs from and to metal EVALUATE: symbol $METALNOE_RSTRS set to "or36_metal.tbl" (string) CNSsolve>evaluate ($hbn_rstrs = "or36_hbond.tbl") ! File for hydrogen bond EVALUATE: symbol $HBN_RSTRS set to "or36_hbond.tbl" (string) CNSsolve>evaluate ($dih_rstrs = "or36_dihe.tbl") ! File holding DIHEDRAL data EVALUATE: symbol $DIH_RSTRS set to "or36_dihe.tbl" (string) CNSsolve>evaluate ($HaveDimer = "no") EVALUATE: symbol $HAVEDIMER set to "no" (string) CNSsolve>evaluate ($HaveSymmetry = "no") EVALUATE: symbol $HAVESYMMETRY set to "no" (string) CNSsolve>evaluate ($Elecs = "short") ! Electrostatics cutoffs, can be long or short EVALUATE: symbol $ELECS set to "short" (string) CNSsolve> CNSsolve>{* Activate if dimer *} CNSsolve>if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($ini_ncs = WNCSI) CNSsolve> evaluate ($fin_ncs = WNCSF) CNSsolve> evaluate ($ncs_fac = ($fin_ncs/$ini_ncs)^(1/20)) CNSsolve> evaluate ($k_ncs = $ini_ncs) CNSsolve>end if CNSsolve> CNSsolve>{* RDC data only loaded if needed *} CNSsolve>if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1_f = 0.2 ) EVALUATE: symbol $KSANI1_F set to 0.200000 (real) CNSsolve> evaluate ($ksani1_i = 0.01) EVALUATE: symbol $KSANI1_I set to 0.100000E-01 (real) CNSsolve> evaluate ($sani1_fctr = ($ksani1_f/$ksani1_i)^(1/20)) EVALUATE: symbol $SANI1_FCTR set to 1.16159 (real) CNSsolve> evaluate ($axispdb1 = "ORI1_or36_11.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB1 set to "ORI1_or36_11.pdb" (string) CNSsolve> evaluate ($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 = 6.331 ) EVALUATE: symbol $DA1 set to 6.33100 (real) CNSsolve> evaluate ($rhomb1 = 0.617 ) EVALUATE: symbol $RHOMB1 set to 0.617000 (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_11.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB2 set to "ORI2_or36_11.pdb" (string) CNSsolve> evaluate ($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 = -6.489 ) EVALUATE: symbol $DA2 set to -6.48900 (real) CNSsolve> evaluate ($rhomb2 = 0.326 ) EVALUATE: symbol $RHOMB2 set to 0.326000 (real) CNSsolve> end if CNSsolve>end if CNSsolve> CNSsolve>{******************* not yet developed CNSsolve>evaluate ($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 $PDBFILE set to "cnsPDB/sa_cns_11.pdb" (string) CNSsolve> structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 1000000) NBOND= 0(MAXB= 1000000) -> NTHETA= 0(MAXT= 2000000) NGRP= 0(MAXGRP= 1000000) -> NPHI= 0(MAXP= 2000000) NIMPHI= 0(MAXIMP= 1000000) -> NNB= 0(MAXNB= 1000000) CNSsolve> structure STRUcture> @@$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_11.pdb opened. COOR>REMARK FILENAME="sa_cns_11.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 14:40:14 created by user: gliu COOR>REMARK VERSION:1.3 COOR>ATOM 1 HA MET A 1 0.838 -2.023 0.569 1.00 3.51 A COOR>ATOM 2 CB MET A 1 1.958 -2.557 2.313 1.00 62.34 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_11.pdb opened. COOR>ATOM 9900 X ANI 900 26.721 -27.476 -20.594 1.00 0.00 COOR>ATOM 9901 Y ANI 900 28.049 -27.625 -21.054 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_11.pdb opened. COOR>ATOM 9904 X ANI 901 39.369 -78.826 -47.503 1.00 0.00 COOR>ATOM 9905 Y ANI 901 38.665 -79.777 -46.728 1.00 0.00 CNSsolve> end if CNSsolve> CNSsolve> {* ------------ coord translation -------------- *} CNSsolve> show max (x) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 16.189000 CNSsolve> evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 16.1890 (real) CNSsolve> show min (x) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -18.761000 CNSsolve> evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -18.7610 (real) CNSsolve> evaluate ($x_centr = -0.5*($xmin + $xmax) ) EVALUATE: symbol $X_CENTR set to 1.28600 (real) CNSsolve> show max (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 11.914000 CNSsolve> evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 11.9140 (real) CNSsolve> show min (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -24.152000 CNSsolve> evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -24.1520 (real) CNSsolve> evaluate ($y_centr = -0.5*($ymin + $ymax) ) EVALUATE: symbol $Y_CENTR set to 6.11900 (real) CNSsolve> show max (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 11.013000 CNSsolve> evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 11.0130 (real) CNSsolve> show min (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -35.916000 CNSsolve> evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -35.9160 (real) CNSsolve> evaluate ($z_centr = -0.5*($zmin + $zmax) ) EVALUATE: symbol $Z_CENTR set to 12.4515 (real) CNSsolve> CNSsolve> coord translate COOR-TRAN> selection = ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 COOR: using atom subset. COOR-TRAN> vector = ( $x_centr $y_centr $z_centr ) COOR-TRAN> end COOR: translation vector =( 1.286000 6.119000 12.451500 ) 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 = 17.475000 CNSsolve>evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 17.4750 (real) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -17.475000 CNSsolve>evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -17.4750 (real) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 18.033000 CNSsolve>evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 18.0330 (real) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -18.033000 CNSsolve>evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -18.0330 (real) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 23.464500 CNSsolve>evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 23.4645 (real) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -23.464500 CNSsolve>evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -23.4645 (real) CNSsolve> CNSsolve> CNSsolve>! loop over several iterations of water filling and dynamics CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>! determine how many boxes are necessary in each dimension CNSsolve>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) EVALUATE: symbol $XBOX set to 3.00000 (real) CNSsolve>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) EVALUATE: symbol $YBOX set to 3.00000 (real) CNSsolve>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) EVALUATE: symbol $ZBOX set to 4.00000 (real) CNSsolve> CNSsolve>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $XMTRAN set to 18.4470 (real) CNSsolve>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $YMTRAN set to 19.0050 (real) CNSsolve>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $ZMTRAN set to 24.4365 (real) CNSsolve> CNSsolve>set echo on message on end CNSsolve>eval ($xcount=0) EVALUATE: symbol $XCOUNT set to 0.00000 (real) CNSsolve>eval ($xtrans = $xmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $XTRANS set to -37.3030 (real) CNSsolve>while ($xtrans < $xmtran) loop wat1 NEXTCD: condition evaluated as true CNSsolve> eval ($xcount=$xcount+1) EVALUATE: symbol $XCOUNT set to 1.00000 (real) CNSsolve> eval ($xtrans = $xtrans + $boxlength) EVALUATE: symbol $XTRANS set to -18.4470 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -37.8610 (real) CNSsolve> while ($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 $YTRANS set to -19.0050 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.2925 (real) CNSsolve> while ($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 $ZTRANS set to -24.4365 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2938(MAXA= 1000000) NBOND= 2732(MAXB= 1000000) -> NTHETA= 4406(MAXT= 2000000) NGRP= 354(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2938 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2938 COOR: using atom subset. COOR: translation vector =( -18.447000 -19.005000 -24.436500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2938 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 2938 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2938 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 212 atoms have been selected out of 2938 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 636 atoms have been selected out of 2938 Status of internal molecular topology database: -> NATOM= 2302(MAXA= 1000000) NBOND= 2308(MAXB= 1000000) -> NTHETA= 4194(MAXT= 2000000) NGRP= 142(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W111" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 12 atoms have been selected out of 2302 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.58050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2950(MAXA= 1000000) NBOND= 2740(MAXB= 1000000) -> NTHETA= 4410(MAXT= 2000000) NGRP= 358(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2950 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2950 COOR: using atom subset. COOR: translation vector =( -18.447000 -19.005000 -5.580500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2950 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 33 atoms have been selected out of 2950 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2950 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 135 atoms have been selected out of 2950 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 504 atoms have been selected out of 2950 Status of internal molecular topology database: -> NATOM= 2446(MAXA= 1000000) NBOND= 2404(MAXB= 1000000) -> NTHETA= 4242(MAXT= 2000000) NGRP= 190(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 144 atoms have been selected out of 2446 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.2755 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3094(MAXA= 1000000) NBOND= 2836(MAXB= 1000000) -> NTHETA= 4458(MAXT= 2000000) NGRP= 406(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3094 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3094 COOR: using atom subset. COOR: translation vector =( -18.447000 -19.005000 13.275500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3094 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 27 atoms have been selected out of 3094 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3094 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 146 atoms have been selected out of 3094 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 519 atoms have been selected out of 3094 Status of internal molecular topology database: -> NATOM= 2575(MAXA= 1000000) NBOND= 2490(MAXB= 1000000) -> NTHETA= 4285(MAXT= 2000000) NGRP= 233(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 129 atoms have been selected out of 2575 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.1315 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3223(MAXA= 1000000) NBOND= 2922(MAXB= 1000000) -> NTHETA= 4501(MAXT= 2000000) NGRP= 449(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3223 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3223 COOR: using atom subset. COOR: translation vector =( -18.447000 -19.005000 32.131500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3223 CNSsolve> ! all new water 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 3223 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3223 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3223 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3223 Status of internal molecular topology database: -> NATOM= 2575(MAXA= 1000000) NBOND= 2490(MAXB= 1000000) -> NTHETA= 4285(MAXT= 2000000) NGRP= 233(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2575 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -0.149000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.2925 (real) CNSsolve> while ($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 $ZTRANS set to -24.4365 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3223(MAXA= 1000000) NBOND= 2922(MAXB= 1000000) -> NTHETA= 4501(MAXT= 2000000) NGRP= 449(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3223 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3223 COOR: using atom subset. COOR: translation vector =( -18.447000 -0.149000 -24.436500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3223 CNSsolve> ! all new water 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 3223 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3223 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 147 atoms have been selected out of 3223 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 519 atoms have been selected out of 3223 Status of internal molecular topology database: -> NATOM= 2704(MAXA= 1000000) NBOND= 2576(MAXB= 1000000) -> NTHETA= 4328(MAXT= 2000000) NGRP= 276(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 129 atoms have been selected out of 2704 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.58050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3352(MAXA= 1000000) NBOND= 3008(MAXB= 1000000) -> NTHETA= 4544(MAXT= 2000000) NGRP= 492(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3352 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3352 COOR: using atom subset. COOR: translation vector =( -18.447000 -0.149000 -5.580500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3352 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 100 atoms have been selected out of 3352 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3352 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 62 atoms have been selected out of 3352 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 486 atoms have been selected out of 3352 Status of internal molecular topology database: -> NATOM= 2866(MAXA= 1000000) NBOND= 2684(MAXB= 1000000) -> NTHETA= 4382(MAXT= 2000000) NGRP= 330(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 162 atoms have been selected out of 2866 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.2755 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3514(MAXA= 1000000) NBOND= 3116(MAXB= 1000000) -> NTHETA= 4598(MAXT= 2000000) NGRP= 546(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3514 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3514 COOR: using atom subset. COOR: translation vector =( -18.447000 -0.149000 13.275500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3514 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 37 atoms have been selected out of 3514 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3514 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 113 atoms have been selected out of 3514 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 450 atoms have been selected out of 3514 Status of internal molecular topology database: -> NATOM= 3064(MAXA= 1000000) NBOND= 2816(MAXB= 1000000) -> NTHETA= 4448(MAXT= 2000000) NGRP= 396(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 198 atoms have been selected out of 3064 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.1315 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3712(MAXA= 1000000) NBOND= 3248(MAXB= 1000000) -> NTHETA= 4664(MAXT= 2000000) NGRP= 612(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3712 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3712 COOR: using atom subset. COOR: translation vector =( -18.447000 -0.149000 32.131500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3712 CNSsolve> ! all new water 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 3712 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3712 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 3712 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 3712 Status of internal molecular topology database: -> NATOM= 3070(MAXA= 1000000) NBOND= 2820(MAXB= 1000000) -> NTHETA= 4450(MAXT= 2000000) NGRP= 398(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 3070 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 18.7070 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.2925 (real) CNSsolve> while ($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 $ZTRANS set to -24.4365 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3718(MAXA= 1000000) NBOND= 3252(MAXB= 1000000) -> NTHETA= 4666(MAXT= 2000000) NGRP= 614(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3718 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3718 COOR: using atom subset. COOR: translation vector =( -18.447000 18.707000 -24.436500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3718 CNSsolve> ! all new water 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 3718 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3718 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 188 atoms have been selected out of 3718 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 579 atoms have been selected out of 3718 Status of internal molecular topology database: -> NATOM= 3139(MAXA= 1000000) NBOND= 2866(MAXB= 1000000) -> NTHETA= 4473(MAXT= 2000000) NGRP= 421(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 69 atoms have been selected out of 3139 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.58050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3787(MAXA= 1000000) NBOND= 3298(MAXB= 1000000) -> NTHETA= 4689(MAXT= 2000000) NGRP= 637(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3787 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3787 COOR: using atom subset. COOR: translation vector =( -18.447000 18.707000 -5.580500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3787 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 23 atoms have been selected out of 3787 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3787 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 145 atoms have been selected out of 3787 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 504 atoms have been selected out of 3787 Status of internal molecular topology database: -> NATOM= 3283(MAXA= 1000000) NBOND= 2962(MAXB= 1000000) -> NTHETA= 4521(MAXT= 2000000) NGRP= 469(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 144 atoms have been selected out of 3283 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.2755 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3931(MAXA= 1000000) NBOND= 3394(MAXB= 1000000) -> NTHETA= 4737(MAXT= 2000000) NGRP= 685(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3931 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3931 COOR: using atom subset. COOR: translation vector =( -18.447000 18.707000 13.275500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3931 CNSsolve> ! all new water 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 3931 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3931 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 207 atoms have been selected out of 3931 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 621 atoms have been selected out of 3931 Status of internal molecular topology database: -> NATOM= 3310(MAXA= 1000000) NBOND= 2980(MAXB= 1000000) -> NTHETA= 4530(MAXT= 2000000) NGRP= 478(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 27 atoms have been selected out of 3310 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.1315 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3958(MAXA= 1000000) NBOND= 3412(MAXB= 1000000) -> NTHETA= 4746(MAXT= 2000000) NGRP= 694(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3958 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3958 COOR: using atom subset. COOR: translation vector =( -18.447000 18.707000 32.131500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3958 CNSsolve> ! all new water 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 3958 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3958 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3958 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3958 Status of internal molecular topology database: -> NATOM= 3310(MAXA= 1000000) NBOND= 2980(MAXB= 1000000) -> NTHETA= 4530(MAXT= 2000000) NGRP= 478(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3310 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 37.5630 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.2925 (real) CNSsolve> while ($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 $ZTRANS set to -24.4365 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3958(MAXA= 1000000) NBOND= 3412(MAXB= 1000000) -> NTHETA= 4746(MAXT= 2000000) NGRP= 694(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3958 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3958 COOR: using atom subset. COOR: translation vector =( -18.447000 37.563000 -24.436500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3958 CNSsolve> ! all new water 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 3958 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3958 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3958 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3958 Status of internal molecular topology database: -> NATOM= 3310(MAXA= 1000000) NBOND= 2980(MAXB= 1000000) -> NTHETA= 4530(MAXT= 2000000) NGRP= 478(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W141" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3310 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.58050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3958(MAXA= 1000000) NBOND= 3412(MAXB= 1000000) -> NTHETA= 4746(MAXT= 2000000) NGRP= 694(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3958 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3958 COOR: using atom subset. COOR: translation vector =( -18.447000 37.563000 -5.580500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3958 CNSsolve> ! all new water 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 3958 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3958 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3958 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3958 Status of internal molecular topology database: -> NATOM= 3310(MAXA= 1000000) NBOND= 2980(MAXB= 1000000) -> NTHETA= 4530(MAXT= 2000000) NGRP= 478(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W142" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3310 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.2755 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3958(MAXA= 1000000) NBOND= 3412(MAXB= 1000000) -> NTHETA= 4746(MAXT= 2000000) NGRP= 694(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3958 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3958 COOR: using atom subset. COOR: translation vector =( -18.447000 37.563000 13.275500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3958 CNSsolve> ! all new water 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 3958 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3958 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3958 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3958 Status of internal molecular topology database: -> NATOM= 3310(MAXA= 1000000) NBOND= 2980(MAXB= 1000000) -> NTHETA= 4530(MAXT= 2000000) NGRP= 478(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W143" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3310 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.1315 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3958(MAXA= 1000000) NBOND= 3412(MAXB= 1000000) -> NTHETA= 4746(MAXT= 2000000) NGRP= 694(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3958 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3958 COOR: using atom subset. COOR: translation vector =( -18.447000 37.563000 32.131500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3958 CNSsolve> ! all new water 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 3958 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3958 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3958 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3958 Status of internal molecular topology database: -> NATOM= 3310(MAXA= 1000000) NBOND= 2980(MAXB= 1000000) -> NTHETA= 4530(MAXT= 2000000) NGRP= 478(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W144" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3310 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as false CNSsolve> eval ($ycount=$ycount+1) CNSsolve> eval ($ytrans = $ytrans + $boxlength) CNSsolve> CNSsolve> eval ($zcount=0) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) CNSsolve> while ($ztrans < $zmtran) loop wat3 CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve>end loop wat1 CNSsolve>while ($xtrans < $xmtran) loop wat1 NEXTCD: condition evaluated as true CNSsolve> eval ($xcount=$xcount+1) EVALUATE: symbol $XCOUNT set to 2.00000 (real) CNSsolve> eval ($xtrans = $xtrans + $boxlength) EVALUATE: symbol $XTRANS set to 0.409000 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -37.8610 (real) CNSsolve> while ($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 $YTRANS set to -19.0050 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.2925 (real) CNSsolve> while ($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 $ZTRANS set to -24.4365 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3958(MAXA= 1000000) NBOND= 3412(MAXB= 1000000) -> NTHETA= 4746(MAXT= 2000000) NGRP= 694(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3958 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3958 COOR: using atom subset. COOR: translation vector =( 0.409000 -19.005000 -24.436500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3958 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 16 atoms have been selected out of 3958 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3958 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 162 atoms have been selected out of 3958 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 534 atoms have been selected out of 3958 Status of internal molecular topology database: -> NATOM= 3424(MAXA= 1000000) NBOND= 3056(MAXB= 1000000) -> NTHETA= 4568(MAXT= 2000000) NGRP= 516(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 114 atoms have been selected out of 3424 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.58050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4072(MAXA= 1000000) NBOND= 3488(MAXB= 1000000) -> NTHETA= 4784(MAXT= 2000000) NGRP= 732(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4072 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4072 COOR: using atom subset. COOR: translation vector =( 0.409000 -19.005000 -5.580500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4072 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 97 atoms have been selected out of 4072 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4072 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 61 atoms have been selected out of 4072 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 474 atoms have been selected out of 4072 Status of internal molecular topology database: -> NATOM= 3598(MAXA= 1000000) NBOND= 3172(MAXB= 1000000) -> NTHETA= 4626(MAXT= 2000000) NGRP= 574(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 174 atoms have been selected out of 3598 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.2755 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4246(MAXA= 1000000) NBOND= 3604(MAXB= 1000000) -> NTHETA= 4842(MAXT= 2000000) NGRP= 790(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4246 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4246 COOR: using atom subset. COOR: translation vector =( 0.409000 -19.005000 13.275500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4246 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 55 atoms have been selected out of 4246 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4246 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 100 atoms have been selected out of 4246 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 465 atoms have been selected out of 4246 Status of internal molecular topology database: -> NATOM= 3781(MAXA= 1000000) NBOND= 3294(MAXB= 1000000) -> NTHETA= 4687(MAXT= 2000000) NGRP= 635(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 183 atoms have been selected out of 3781 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.1315 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4429(MAXA= 1000000) NBOND= 3726(MAXB= 1000000) -> NTHETA= 4903(MAXT= 2000000) NGRP= 851(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4429 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4429 COOR: using atom subset. COOR: translation vector =( 0.409000 -19.005000 32.131500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4429 CNSsolve> ! all new water 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 4429 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4429 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 209 atoms have been selected out of 4429 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 627 atoms have been selected out of 4429 Status of internal molecular topology database: -> NATOM= 3802(MAXA= 1000000) NBOND= 3308(MAXB= 1000000) -> NTHETA= 4694(MAXT= 2000000) NGRP= 642(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 21 atoms have been selected out of 3802 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -0.149000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.2925 (real) CNSsolve> while ($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 $ZTRANS set to -24.4365 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4450(MAXA= 1000000) NBOND= 3740(MAXB= 1000000) -> NTHETA= 4910(MAXT= 2000000) NGRP= 858(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4450 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4450 COOR: using atom subset. COOR: translation vector =( 0.409000 -0.149000 -24.436500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4450 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 99 atoms have been selected out of 4450 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4450 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 58 atoms have been selected out of 4450 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 471 atoms have been selected out of 4450 Status of internal molecular topology database: -> NATOM= 3979(MAXA= 1000000) NBOND= 3426(MAXB= 1000000) -> NTHETA= 4753(MAXT= 2000000) NGRP= 701(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 177 atoms have been selected out of 3979 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.58050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4627(MAXA= 1000000) NBOND= 3858(MAXB= 1000000) -> NTHETA= 4969(MAXT= 2000000) NGRP= 917(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4627 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4627 COOR: using atom subset. COOR: translation vector =( 0.409000 -0.149000 -5.580500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4627 CNSsolve> ! all new water 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 4627 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4627 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 0 atoms have been selected out of 4627 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4627 Status of internal molecular topology database: -> NATOM= 3979(MAXA= 1000000) NBOND= 3426(MAXB= 1000000) -> NTHETA= 4753(MAXT= 2000000) NGRP= 701(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3979 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.2755 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4627(MAXA= 1000000) NBOND= 3858(MAXB= 1000000) -> NTHETA= 4969(MAXT= 2000000) NGRP= 917(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4627 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4627 COOR: using atom subset. COOR: translation vector =( 0.409000 -0.149000 13.275500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4627 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 177 atoms have been selected out of 4627 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4627 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 1 atoms have been selected out of 4627 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 534 atoms have been selected out of 4627 Status of internal molecular topology database: -> NATOM= 4093(MAXA= 1000000) NBOND= 3502(MAXB= 1000000) -> NTHETA= 4791(MAXT= 2000000) NGRP= 739(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 114 atoms have been selected out of 4093 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.1315 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4741(MAXA= 1000000) NBOND= 3934(MAXB= 1000000) -> NTHETA= 5007(MAXT= 2000000) NGRP= 955(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4741 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4741 COOR: using atom subset. COOR: translation vector =( 0.409000 -0.149000 32.131500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4741 CNSsolve> ! all new water 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 4741 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4741 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 169 atoms have been selected out of 4741 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 525 atoms have been selected out of 4741 Status of internal molecular topology database: -> NATOM= 4216(MAXA= 1000000) NBOND= 3584(MAXB= 1000000) -> NTHETA= 4832(MAXT= 2000000) NGRP= 780(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 123 atoms have been selected out of 4216 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 18.7070 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.2925 (real) CNSsolve> while ($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 $ZTRANS set to -24.4365 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4864(MAXA= 1000000) NBOND= 4016(MAXB= 1000000) -> NTHETA= 5048(MAXT= 2000000) NGRP= 996(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4864 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4864 COOR: using atom subset. COOR: translation vector =( 0.409000 18.707000 -24.436500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4864 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 8 atoms have been selected out of 4864 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4864 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 180 atoms have been selected out of 4864 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 564 atoms have been selected out of 4864 Status of internal molecular topology database: -> NATOM= 4300(MAXA= 1000000) NBOND= 3640(MAXB= 1000000) -> NTHETA= 4860(MAXT= 2000000) NGRP= 808(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 84 atoms have been selected out of 4300 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.58050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4948(MAXA= 1000000) NBOND= 4072(MAXB= 1000000) -> NTHETA= 5076(MAXT= 2000000) NGRP= 1024(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4948 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4948 COOR: using atom subset. COOR: translation vector =( 0.409000 18.707000 -5.580500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4948 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 48 atoms have been selected out of 4948 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4948 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 110 atoms have been selected out of 4948 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 474 atoms have been selected out of 4948 Status of internal molecular topology database: -> NATOM= 4474(MAXA= 1000000) NBOND= 3756(MAXB= 1000000) -> NTHETA= 4918(MAXT= 2000000) NGRP= 866(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 174 atoms have been selected out of 4474 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.2755 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5122(MAXA= 1000000) NBOND= 4188(MAXB= 1000000) -> NTHETA= 5134(MAXT= 2000000) NGRP= 1082(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5122 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5122 COOR: using atom subset. COOR: translation vector =( 0.409000 18.707000 13.275500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5122 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 52 atoms have been selected out of 5122 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5122 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 92 atoms have been selected out of 5122 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 432 atoms have been selected out of 5122 Status of internal molecular topology database: -> NATOM= 4690(MAXA= 1000000) NBOND= 3900(MAXB= 1000000) -> NTHETA= 4990(MAXT= 2000000) NGRP= 938(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 216 atoms have been selected out of 4690 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.1315 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5338(MAXA= 1000000) NBOND= 4332(MAXB= 1000000) -> NTHETA= 5206(MAXT= 2000000) NGRP= 1154(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5338 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5338 COOR: using atom subset. COOR: translation vector =( 0.409000 18.707000 32.131500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5338 CNSsolve> ! all new water 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 5338 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5338 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 201 atoms have been selected out of 5338 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 606 atoms have been selected out of 5338 Status of internal molecular topology database: -> NATOM= 4732(MAXA= 1000000) NBOND= 3928(MAXB= 1000000) -> NTHETA= 5004(MAXT= 2000000) NGRP= 952(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 42 atoms have been selected out of 4732 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 37.5630 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.2925 (real) CNSsolve> while ($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 $ZTRANS set to -24.4365 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5380(MAXA= 1000000) NBOND= 4360(MAXB= 1000000) -> NTHETA= 5220(MAXT= 2000000) NGRP= 1168(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5380 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5380 COOR: using atom subset. COOR: translation vector =( 0.409000 37.563000 -24.436500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5380 CNSsolve> ! all new water 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 5380 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5380 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5380 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5380 Status of internal molecular topology database: -> NATOM= 4732(MAXA= 1000000) NBOND= 3928(MAXB= 1000000) -> NTHETA= 5004(MAXT= 2000000) NGRP= 952(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W241" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4732 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.58050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5380(MAXA= 1000000) NBOND= 4360(MAXB= 1000000) -> NTHETA= 5220(MAXT= 2000000) NGRP= 1168(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5380 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5380 COOR: using atom subset. COOR: translation vector =( 0.409000 37.563000 -5.580500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5380 CNSsolve> ! all new water 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 5380 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5380 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5380 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5380 Status of internal molecular topology database: -> NATOM= 4732(MAXA= 1000000) NBOND= 3928(MAXB= 1000000) -> NTHETA= 5004(MAXT= 2000000) NGRP= 952(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W242" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4732 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.2755 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5380(MAXA= 1000000) NBOND= 4360(MAXB= 1000000) -> NTHETA= 5220(MAXT= 2000000) NGRP= 1168(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5380 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5380 COOR: using atom subset. COOR: translation vector =( 0.409000 37.563000 13.275500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5380 CNSsolve> ! all new water 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 5380 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5380 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5380 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5380 Status of internal molecular topology database: -> NATOM= 4732(MAXA= 1000000) NBOND= 3928(MAXB= 1000000) -> NTHETA= 5004(MAXT= 2000000) NGRP= 952(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W243" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4732 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.1315 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5380(MAXA= 1000000) NBOND= 4360(MAXB= 1000000) -> NTHETA= 5220(MAXT= 2000000) NGRP= 1168(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5380 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5380 COOR: using atom subset. COOR: translation vector =( 0.409000 37.563000 32.131500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5380 CNSsolve> ! all new water 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 5380 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5380 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5380 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5380 Status of internal molecular topology database: -> NATOM= 4732(MAXA= 1000000) NBOND= 3928(MAXB= 1000000) -> NTHETA= 5004(MAXT= 2000000) NGRP= 952(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W244" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4732 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 19.2650 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -37.8610 (real) CNSsolve> while ($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 $YTRANS set to -19.0050 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.2925 (real) CNSsolve> while ($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 $ZTRANS set to -24.4365 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5380(MAXA= 1000000) NBOND= 4360(MAXB= 1000000) -> NTHETA= 5220(MAXT= 2000000) NGRP= 1168(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5380 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5380 COOR: using atom subset. COOR: translation vector =( 19.265000 -19.005000 -24.436500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5380 CNSsolve> ! all new water 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 5380 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5380 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 204 atoms have been selected out of 5380 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 615 atoms have been selected out of 5380 Status of internal molecular topology database: -> NATOM= 4765(MAXA= 1000000) NBOND= 3950(MAXB= 1000000) -> NTHETA= 5015(MAXT= 2000000) NGRP= 963(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 33 atoms have been selected out of 4765 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.58050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( 19.265000 -19.005000 -5.580500 ) COOR: selected 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: 26 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 $thickness) SELRPN: 147 atoms have been selected out of 5413 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 519 atoms have been selected out of 5413 Status of internal molecular topology database: -> NATOM= 4894(MAXA= 1000000) NBOND= 4036(MAXB= 1000000) -> NTHETA= 5058(MAXT= 2000000) NGRP= 1006(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 129 atoms have been selected out of 4894 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.2755 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5542(MAXA= 1000000) NBOND= 4468(MAXB= 1000000) -> NTHETA= 5274(MAXT= 2000000) NGRP= 1222(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5542 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5542 COOR: using atom subset. COOR: translation vector =( 19.265000 -19.005000 13.275500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5542 CNSsolve> ! all new water 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 5542 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5542 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 195 atoms have been selected out of 5542 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 588 atoms have been selected out of 5542 Status of internal molecular topology database: -> NATOM= 4954(MAXA= 1000000) NBOND= 4076(MAXB= 1000000) -> NTHETA= 5078(MAXT= 2000000) NGRP= 1026(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 60 atoms have been selected out of 4954 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.1315 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5602(MAXA= 1000000) NBOND= 4508(MAXB= 1000000) -> NTHETA= 5294(MAXT= 2000000) NGRP= 1242(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5602 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5602 COOR: using atom subset. COOR: translation vector =( 19.265000 -19.005000 32.131500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5602 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5602 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5602 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5602 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5602 Status of internal molecular topology database: -> NATOM= 4954(MAXA= 1000000) NBOND= 4076(MAXB= 1000000) -> NTHETA= 5078(MAXT= 2000000) NGRP= 1026(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4954 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -0.149000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.2925 (real) CNSsolve> while ($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 $ZTRANS set to -24.4365 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5602(MAXA= 1000000) NBOND= 4508(MAXB= 1000000) -> NTHETA= 5294(MAXT= 2000000) NGRP= 1242(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5602 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5602 COOR: using atom subset. COOR: translation vector =( 19.265000 -0.149000 -24.436500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5602 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 16 atoms have been selected out of 5602 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5602 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 162 atoms have been selected out of 5602 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 534 atoms have been selected out of 5602 Status of internal molecular topology database: -> NATOM= 5068(MAXA= 1000000) NBOND= 4152(MAXB= 1000000) -> NTHETA= 5116(MAXT= 2000000) NGRP= 1064(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 114 atoms have been selected out of 5068 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.58050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5716(MAXA= 1000000) NBOND= 4584(MAXB= 1000000) -> NTHETA= 5332(MAXT= 2000000) NGRP= 1280(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5716 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5716 COOR: using atom subset. COOR: translation vector =( 19.265000 -0.149000 -5.580500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5716 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 87 atoms have been selected out of 5716 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5716 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 73 atoms have been selected out of 5716 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 480 atoms have been selected out of 5716 Status of internal molecular topology database: -> NATOM= 5236(MAXA= 1000000) NBOND= 4264(MAXB= 1000000) -> NTHETA= 5172(MAXT= 2000000) NGRP= 1120(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 168 atoms have been selected out of 5236 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.2755 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5884(MAXA= 1000000) NBOND= 4696(MAXB= 1000000) -> NTHETA= 5388(MAXT= 2000000) NGRP= 1336(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5884 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5884 COOR: using atom subset. COOR: translation vector =( 19.265000 -0.149000 13.275500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5884 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 39 atoms have been selected out of 5884 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5884 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 112 atoms have been selected out of 5884 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 453 atoms have been selected out of 5884 Status of internal molecular topology database: -> NATOM= 5431(MAXA= 1000000) NBOND= 4394(MAXB= 1000000) -> NTHETA= 5237(MAXT= 2000000) NGRP= 1185(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 195 atoms have been selected out of 5431 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.1315 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6079(MAXA= 1000000) NBOND= 4826(MAXB= 1000000) -> NTHETA= 5453(MAXT= 2000000) NGRP= 1401(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6079 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6079 COOR: using atom subset. COOR: translation vector =( 19.265000 -0.149000 32.131500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6079 CNSsolve> ! all new water 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 6079 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6079 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 6079 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 6079 Status of internal molecular topology database: -> NATOM= 5437(MAXA= 1000000) NBOND= 4398(MAXB= 1000000) -> NTHETA= 5239(MAXT= 2000000) NGRP= 1187(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 5437 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 18.7070 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.2925 (real) CNSsolve> while ($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 $ZTRANS set to -24.4365 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6085(MAXA= 1000000) NBOND= 4830(MAXB= 1000000) -> NTHETA= 5455(MAXT= 2000000) NGRP= 1403(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6085 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6085 COOR: using atom subset. COOR: translation vector =( 19.265000 18.707000 -24.436500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6085 CNSsolve> ! all new water 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 6085 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6085 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 215 atoms have been selected out of 6085 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 6085 Status of internal molecular topology database: -> NATOM= 5440(MAXA= 1000000) NBOND= 4400(MAXB= 1000000) -> NTHETA= 5240(MAXT= 2000000) NGRP= 1188(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 5440 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.58050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6088(MAXA= 1000000) NBOND= 4832(MAXB= 1000000) -> NTHETA= 5456(MAXT= 2000000) NGRP= 1404(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6088 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6088 COOR: using atom subset. COOR: translation vector =( 19.265000 18.707000 -5.580500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6088 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 5 atoms have been selected out of 6088 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6088 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 182 atoms have been selected out of 6088 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 561 atoms have been selected out of 6088 Status of internal molecular topology database: -> NATOM= 5527(MAXA= 1000000) NBOND= 4458(MAXB= 1000000) -> NTHETA= 5269(MAXT= 2000000) NGRP= 1217(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 87 atoms have been selected out of 5527 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.2755 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6175(MAXA= 1000000) NBOND= 4890(MAXB= 1000000) -> NTHETA= 5485(MAXT= 2000000) NGRP= 1433(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6175 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6175 COOR: using atom subset. COOR: translation vector =( 19.265000 18.707000 13.275500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6175 CNSsolve> ! all new water 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 6175 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6175 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 152 atoms have been selected out of 6175 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 507 atoms have been selected out of 6175 Status of internal molecular topology database: -> NATOM= 5668(MAXA= 1000000) NBOND= 4552(MAXB= 1000000) -> NTHETA= 5316(MAXT= 2000000) NGRP= 1264(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 141 atoms have been selected out of 5668 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.1315 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6316(MAXA= 1000000) NBOND= 4984(MAXB= 1000000) -> NTHETA= 5532(MAXT= 2000000) NGRP= 1480(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6316 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6316 COOR: using atom subset. COOR: translation vector =( 19.265000 18.707000 32.131500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6316 CNSsolve> ! all new water 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 6316 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6316 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 213 atoms have been selected out of 6316 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 639 atoms have been selected out of 6316 Status of internal molecular topology database: -> NATOM= 5677(MAXA= 1000000) NBOND= 4558(MAXB= 1000000) -> NTHETA= 5319(MAXT= 2000000) NGRP= 1267(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 9 atoms have been selected out of 5677 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 37.5630 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.2925 (real) CNSsolve> while ($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 $ZTRANS set to -24.4365 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6325(MAXA= 1000000) NBOND= 4990(MAXB= 1000000) -> NTHETA= 5535(MAXT= 2000000) NGRP= 1483(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6325 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6325 COOR: using atom subset. COOR: translation vector =( 19.265000 37.563000 -24.436500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6325 CNSsolve> ! all new water 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 6325 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6325 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6325 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6325 Status of internal molecular topology database: -> NATOM= 5677(MAXA= 1000000) NBOND= 4558(MAXB= 1000000) -> NTHETA= 5319(MAXT= 2000000) NGRP= 1267(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W341" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5677 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.58050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6325(MAXA= 1000000) NBOND= 4990(MAXB= 1000000) -> NTHETA= 5535(MAXT= 2000000) NGRP= 1483(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6325 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6325 COOR: using atom subset. COOR: translation vector =( 19.265000 37.563000 -5.580500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6325 CNSsolve> ! all new water 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 6325 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6325 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6325 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6325 Status of internal molecular topology database: -> NATOM= 5677(MAXA= 1000000) NBOND= 4558(MAXB= 1000000) -> NTHETA= 5319(MAXT= 2000000) NGRP= 1267(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W342" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5677 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.2755 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6325(MAXA= 1000000) NBOND= 4990(MAXB= 1000000) -> NTHETA= 5535(MAXT= 2000000) NGRP= 1483(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6325 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6325 COOR: using atom subset. COOR: translation vector =( 19.265000 37.563000 13.275500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6325 CNSsolve> ! all new water 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 6325 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6325 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6325 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6325 Status of internal molecular topology database: -> NATOM= 5677(MAXA= 1000000) NBOND= 4558(MAXB= 1000000) -> NTHETA= 5319(MAXT= 2000000) NGRP= 1267(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W343" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5677 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.1315 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6325(MAXA= 1000000) NBOND= 4990(MAXB= 1000000) -> NTHETA= 5535(MAXT= 2000000) NGRP= 1483(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6325 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6325 COOR: using atom subset. COOR: translation vector =( 19.265000 37.563000 32.131500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6325 CNSsolve> ! all new water 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 6325 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6325 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6325 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6325 Status of internal molecular topology database: -> NATOM= 5677(MAXA= 1000000) NBOND= 4558(MAXB= 1000000) -> NTHETA= 5319(MAXT= 2000000) NGRP= 1267(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W344" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5677 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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: 5677 atoms have been selected out of 5677 CNSsolve>show min (store1) (segid w*) SELRPN: 3387 atoms have been selected out of 5677 SHOW: minimum of selected elements = 2291.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3387 atoms have been selected out of 5677 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3387 atoms have been selected out of 5677 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3387 atoms have been selected out of 5677 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 $thickness)) end SELRPN: 0 atoms have been selected out of 5677 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5677(MAXA= 1000000) NBOND= 4558(MAXB= 1000000) -> NTHETA= 5319(MAXT= 2000000) NGRP= 1267(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($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 5677 CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec sani ncs end CNSsolve> else CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec sani end CNSsolve> end if CNSsolve> CNSsolve> {* -- write the coordinates with water to see what's going on -- *} CNSsolve> if ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> if ( $count < 10 ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($waternam0 = $outwatr+"0"+encode($count)+"_waterIni.pdb") CNSsolve> else CNSsolve> evaluate ($waternam0 = $outwatr+encode($count)+"_waterIni.pdb") EVALUATE: symbol $WATERNAM0 set to "refinedPDB_w/resa_11_waterIni.pdb" (string) CNSsolve> end if CNSsolve> write coordinates output = $waternam0 end ASSFIL: file resa_11_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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 3 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 2 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 3 and name N ) (resid 3 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 3 and name C ) (resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 4 and name N ) (resid 4 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 4 and name C ) (resid 5 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 5 and name N ) (resid 5 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 5 and name C ) (resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 6 and name N ) (resid 6 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 6 and name C ) (resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 7 and name N ) (resid 7 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 7 and name C ) (resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 8 and name N ) (resid 8 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 8 and name C ) (resid 9 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 9 and name N ) (resid 9 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 11 and name C ) (resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 12 and name N ) (resid 12 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 12 and name C ) (resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 17 and name C ) (resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 18 and name N ) (resid 18 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 18 and name C ) (resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 19 and name N ) (resid 19 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 27 and name C ) (resid 28 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 28 and name N ) (resid 28 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 28 and name C ) (resid 29 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 29 and name N ) (resid 29 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 29 and name C ) (resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 30 and name N ) (resid 30 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 30 and name C ) (resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 31 and name N ) (resid 31 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 31 and name C ) (resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 32 and name N ) (resid 32 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 34 and name C ) (resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 35 and name N ) (resid 35 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 35 and name C ) (resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 36 and name N ) (resid 36 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 36 and name C ) (resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 37 and name N ) (resid 37 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 37 and name C ) (resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 38 and name N ) (resid 38 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 38 and name C ) (resid 39 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 39 and name N ) (resid 39 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 41 and name C ) (resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 42 and name N ) (resid 42 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 42 and name C ) (resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 43 and name N ) (resid 43 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 43 and name C ) (resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 44 and name N ) (resid 44 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 44 and name C ) (resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 45 and name N ) (resid 45 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 45 and name C ) (resid 46 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 46 and name N ) (resid 46 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 46 and name C ) (resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 47 and name N ) (resid 47 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 60 and name C ) (resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 61 and name N ) (resid 61 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 61 and name C ) (resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 62 and name N ) (resid 62 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 62 and name C ) (resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 63 and name N ) (resid 63 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 63 and name C ) (resid 64 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 64 and name N ) (resid 64 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 64 and name C ) (resid 65 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 65 and name N ) (resid 65 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 65 and name C ) (resid 66 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 66 and name N ) (resid 66 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 66 and name C ) (resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 67 and name N ) (resid 67 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 67 and name C ) (resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 68 and name N ) (resid 68 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 68 and name C ) (resid 69 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 69 and name N ) (resid 69 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 69 and name C ) (resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 70 and name N ) (resid 70 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 70 and name C ) (resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 71 and name N ) (resid 71 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 71 and name C ) (resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 72 and name N ) (resid 72 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 87 and name C ) (resid 88 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 88 and name N ) (resid 88 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 88 and name C ) (resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 89 and name N ) (resid 89 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 89 and name C ) (resid 90 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 90 and name N ) (resid 90 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 90 and name C ) (resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 91 and name N ) (resid 91 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 91 and name C ) (resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 92 and name N ) (resid 92 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 92 and name C ) (resid 93 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 93 and name N ) (resid 93 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 93 and name C ) (resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 94 and name N ) (resid 94 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 94 and name C ) (resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 95 and name N ) (resid 95 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 96 and name C ) (resid 97 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 97 and name N ) (resid 97 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 98 and name C ) (resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 99 and name N ) (resid 99 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 103 and name C ) (resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 104 and name N ) (resid 104 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 104 and name C ) (resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 105 and name N ) (resid 105 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 105 and name C ) (resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 106 and name N ) (resid 106 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 106 and name C ) (resid 107 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 107 and name N ) (resid 107 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 109 and name C ) (resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 110 and name N ) (resid 110 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 110 and name C ) (resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 111 and name N ) (resid 111 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 111 and name C ) (resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 112 and name N ) (resid 112 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 112 and name C ) (resid 113 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 113 and name N ) (resid 113 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 113 and name C ) (resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 114 and name N ) (resid 114 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 114 and name C ) (resid 115 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 115 and name N ) (resid 115 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 115 and name C ) (resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 116 and name N ) (resid 116 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 116 and name C ) (resid 117 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 117 and name N ) (resid 117 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 117 and name C ) (resid 118 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 118 and name N ) (resid 118 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 118 and name C ) (resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 119 and name N ) (resid 119 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 119 and name C ) (resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 120 and name N ) (resid 120 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 120 and name C ) (resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 121 and name N ) (resid 121 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 121 and name C ) (resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 122 and name N ) (resid 122 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 122 and name C ) (resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 123 and name N ) (resid 123 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 123 and name C ) (resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 124 and name N ) (resid 124 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 124 and name C ) (resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 125 and name N ) (resid 125 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 125 and name C ) (resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 126 and name N ) (resid 126 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 126 and name C ) (resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 127 and name N ) (resid 127 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 127 and name C ) (resid 128 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 DIHEDRAL> assign (resid 128 and name N ) (resid 128 and name CA ) SELRPN: 1 atoms have been selected out of 5677 SELRPN: 1 atoms have been selected out of 5677 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 5677 SELRPN: 1 atoms have been selected out of 5677 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 $rhomb1 using harmonic potential. Setting coefficients for class RDC1 to 0.000 6.331 0.617 SANI> @@$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 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 4 and name HN ) -11.754 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 6 and name HN ) -8.853 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 7 and name HN ) -3.090 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 8 and name HN ) -4.637 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 10 and name HN ) 2.338 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 11 and name HN ) -3.007 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 12 and name HN ) 10.756 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 13 and name HN ) 10.181 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 14 and name HN ) 6.155 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 17 and name HN ) 7.846 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 18 and name HN ) 8.367 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 20 and name HN ) 14.385 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 26 and name HN ) -6.146 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 30 and name HN ) -8.341 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 31 and name HN ) -3.557 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 32 and name HN ) 0.704 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 33 and name HN ) -0.770 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 34 and name HN ) 12.821 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 35 and name HN ) 11.576 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 36 and name HN ) 7.225 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 37 and name HN ) 14.133 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 38 and name HN ) 11.139 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 42 and name HN ) 8.584 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 43 and name HN ) 5.886 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 44 and name HN ) 11.634 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 45 and name HN ) 10.958 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 47 and name HN ) 6.771 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 48 and name HN ) 9.069 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 53 and name HN ) -3.613 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 54 and name HN ) -9.868 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 55 and name HN ) -8.901 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 56 and name HN ) -8.583 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 57 and name HN ) -2.719 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 58 and name HN ) -2.207 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 59 and name HN ) -2.584 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 60 and name HN ) 9.374 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 61 and name HN ) 12.143 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 62 and name HN ) -1.645 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 63 and name HN ) 0.619 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 67 and name HN ) 7.955 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 68 and name HN ) 12.594 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 70 and name HN ) 4.501 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 71 and name HN ) 14.020 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 72 and name HN ) 10.933 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 73 and name HN ) 2.891 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 76 and name HN ) 4.685 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 79 and name HN ) -8.908 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 81 and name HN ) -3.262 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 82 and name HN ) -6.854 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 83 and name HN ) -1.151 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 84 and name HN ) -3.495 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 85 and name HN ) -3.674 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 86 and name HN ) 3.223 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 89 and name HN ) -1.765 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 91 and name HN ) 10.104 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 92 and name HN ) 5.790 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 94 and name HN ) 7.828 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 95 and name HN ) 10.733 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 98 and name HN ) 9.797 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 99 and name HN ) 6.651 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 102 and name HN ) 4.681 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 105 and name HN ) -4.243 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 106 and name HN ) -5.457 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 108 and name HN ) -1.224 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 109 and name HN ) -1.125 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 110 and name HN ) 7.766 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 111 and name HN ) 12.080 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 112 and name HN ) 12.479 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 114 and name HN ) 8.751 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 119 and name HN ) 11.643 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 120 and name HN ) 10.596 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 121 and name HN ) 8.376 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 122 and name HN ) 10.805 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 123 and name HN ) 9.317 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 124 and name HN ) 8.726 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 125 and name HN ) 10.337 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 126 and name HN ) 11.756 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 127 and name HN ) 6.190 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> class=rdc2 potential=harmonic coeff 0.0 $da2 $rhomb2 using harmonic potential. Setting coefficients for class RDC2 to 0.000 -6.489 0.326 SANI> @@$file2sani ASSFIL: file or36_rdc2.tbl opened. SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 4 and name HN ) 2.719 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 6 and name HN ) 1.615 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 7 and name HN ) 9.168 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 8 and name HN ) 3.954 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 10 and name HN ) 9.690 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 11 and name HN ) -10.087 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 12 and name HN ) -5.651 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 13 and name HN ) 4.498 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 14 and name HN ) 3.621 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 17 and name HN ) 3.805 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 18 and name HN ) -0.834 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 19 and name HN ) -8.311 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 20 and name HN ) -2.179 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 21 and name HN ) -8.421 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 22 and name HN ) -6.524 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 26 and name HN ) -10.150 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 27 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 27 and name HN ) -7.666 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 30 and name HN ) 4.560 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 31 and name HN ) 9.436 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 32 and name HN ) 5.971 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 33 and name HN ) 10.296 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 34 and name HN ) -2.763 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 35 and name HN ) -2.464 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 36 and name HN ) -11.782 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 37 and name HN ) -6.001 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 38 and name HN ) -3.482 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 41 and name HN ) -3.602 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 42 and name HN ) -4.442 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 43 and name HN ) -12.249 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 44 and name HN ) -9.137 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 45 and name HN ) -3.386 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 47 and name HN ) -12.227 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 48 and name HN ) 1.840 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 53 and name HN ) 7.347 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 54 and name HN ) -1.495 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 55 and name HN ) 7.592 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 56 and name HN ) 3.146 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 57 and name HN ) 10.029 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 58 and name HN ) 6.245 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 59 and name HN ) 7.297 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 60 and name HN ) 0.190 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 61 and name HN ) -8.433 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 62 and name HN ) -13.595 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 63 and name HN ) -11.503 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 67 and name HN ) -12.856 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 68 and name HN ) -7.756 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 70 and name HN ) -13.614 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 71 and name HN ) -8.430 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 72 and name HN ) -5.781 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 73 and name HN ) -8.177 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 76 and name HN ) 0.633 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 78 and name HN ) 0.989 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 79 and name HN ) 7.590 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 81 and name HN ) 8.322 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 82 and name HN ) 1.540 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 83 and name HN ) 6.212 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 84 and name HN ) 1.878 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 85 and name HN ) -0.629 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 86 and name HN ) 4.039 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 87 and name HN ) -2.879 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 89 and name HN ) -7.852 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 91 and name HN ) -5.885 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 92 and name HN ) -8.060 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 94 and name HN ) -5.043 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 95 and name HN ) -7.429 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 98 and name HN ) -4.778 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 99 and name HN ) -6.601 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 102 and name HN ) 4.176 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 104 and name HN ) 4.812 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 105 and name HN ) 8.048 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 106 and name HN ) 2.189 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 108 and name HN ) 0.836 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 109 and name HN ) -6.605 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 110 and name HN ) -10.673 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 111 and name HN ) -0.055 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 112 and name HN ) -5.135 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 114 and name HN ) -10.031 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 116 and name HN ) -9.336 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 119 and name HN ) -6.362 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 120 and name HN ) -11.846 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 121 and name HN ) -13.762 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 122 and name HN ) -5.881 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 123 and name HN ) -9.774 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 124 and name HN ) -16.184 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 125 and name HN ) -5.953 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 126 and name HN ) 0.290 2.500 SELRPN: 1 atoms have been selected out of 5677 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5677 SELRPN> ( resid 127 and name HN ) -10.540 2.500 SELRPN: 1 atoms have been selected out of 5677 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 ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3387 atoms have been selected out of 5677 SELRPN: 3387 atoms have been selected out of 5677 SELRPN: 3387 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> end if CNSsolve> CNSsolve> {* reduce improper and angle force constant for some atoms *} CNSsolve> evaluate ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 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 5677 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10161 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10447 exclusions and 5857 interactions(1-4) NBONDS: found 577242 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10013.729 grad(E)=10.019 E(BOND)=3.183 E(ANGL)=5.392 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=881.978 E(ELEC)=-13056.708 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10102.586 grad(E)=8.415 E(BOND)=7.776 E(ANGL)=11.895 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=873.178 E(ELEC)=-13147.860 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10239.021 grad(E)=7.788 E(BOND)=97.379 E(ANGL)=136.049 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=843.751 E(ELEC)=-13468.626 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10413.501 grad(E)=6.144 E(BOND)=227.001 E(ANGL)=57.469 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=819.757 E(ELEC)=-13670.153 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10485.298 grad(E)=6.760 E(BOND)=459.500 E(ANGL)=13.204 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=794.526 E(ELEC)=-13904.954 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10741.438 grad(E)=6.122 E(BOND)=502.341 E(ANGL)=16.445 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=792.009 E(ELEC)=-14204.659 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10907.325 grad(E)=8.908 E(BOND)=845.873 E(ANGL)=42.608 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=804.599 E(ELEC)=-14752.831 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11295.709 grad(E)=12.208 E(BOND)=686.361 E(ANGL)=117.709 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=847.535 E(ELEC)=-15099.740 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-11298.858 grad(E)=11.353 E(BOND)=686.101 E(ANGL)=92.964 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=841.481 E(ELEC)=-15071.830 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11703.280 grad(E)=9.633 E(BOND)=661.404 E(ANGL)=92.366 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=879.281 E(ELEC)=-15488.756 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11706.082 grad(E)=9.063 E(BOND)=652.558 E(ANGL)=72.855 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=874.392 E(ELEC)=-15458.312 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11892.427 grad(E)=6.978 E(BOND)=374.195 E(ANGL)=50.048 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=864.092 E(ELEC)=-15333.187 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11895.443 grad(E)=6.348 E(BOND)=395.936 E(ANGL)=38.542 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=864.961 E(ELEC)=-15347.307 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-11980.583 grad(E)=5.280 E(BOND)=294.007 E(ANGL)=16.726 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=861.928 E(ELEC)=-15305.669 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-11992.312 grad(E)=5.826 E(BOND)=256.109 E(ANGL)=21.903 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=860.693 E(ELEC)=-15283.442 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12054.027 grad(E)=6.100 E(BOND)=193.257 E(ANGL)=90.587 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=850.758 E(ELEC)=-15341.055 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12054.455 grad(E)=5.878 E(BOND)=197.162 E(ANGL)=81.165 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=851.430 E(ELEC)=-15336.639 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12154.128 grad(E)=5.566 E(BOND)=151.485 E(ANGL)=72.155 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=846.338 E(ELEC)=-15376.532 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0009 ----------------------- | Etotal =-12223.631 grad(E)=6.954 E(BOND)=159.759 E(ANGL)=65.341 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=844.625 E(ELEC)=-15445.780 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12438.502 grad(E)=7.094 E(BOND)=268.610 E(ANGL)=39.001 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=817.433 E(ELEC)=-15715.971 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- NBONDS: found 577418 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-12455.208 grad(E)=8.252 E(BOND)=337.690 E(ANGL)=58.617 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=812.637 E(ELEC)=-15816.578 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12506.396 grad(E)=8.830 E(BOND)=751.909 E(ANGL)=84.333 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=781.141 E(ELEC)=-16276.204 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-12587.479 grad(E)=5.510 E(BOND)=523.956 E(ANGL)=21.877 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=791.084 E(ELEC)=-16076.821 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-12635.967 grad(E)=5.084 E(BOND)=447.274 E(ANGL)=19.042 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=787.795 E(ELEC)=-16042.503 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12670.102 grad(E)=5.933 E(BOND)=349.569 E(ANGL)=27.308 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=782.627 E(ELEC)=-15982.030 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12722.413 grad(E)=6.284 E(BOND)=248.912 E(ANGL)=78.019 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=785.430 E(ELEC)=-15987.200 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-12730.835 grad(E)=5.360 E(BOND)=269.593 E(ANGL)=48.394 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=784.384 E(ELEC)=-15985.631 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-12789.944 grad(E)=5.149 E(BOND)=219.815 E(ANGL)=57.527 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=791.964 E(ELEC)=-16011.674 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0011 ----------------------- | Etotal =-12852.530 grad(E)=6.530 E(BOND)=159.311 E(ANGL)=98.225 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=816.046 E(ELEC)=-16078.536 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-12998.983 grad(E)=6.168 E(BOND)=253.274 E(ANGL)=41.963 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=847.062 E(ELEC)=-16293.707 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-13000.884 grad(E)=6.562 E(BOND)=274.088 E(ANGL)=43.025 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=852.558 E(ELEC)=-16322.979 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- NBONDS: found 577903 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-13083.649 grad(E)=6.407 E(BOND)=444.035 E(ANGL)=46.098 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=877.677 E(ELEC)=-16603.884 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0002 ----------------------- | Etotal =-13096.465 grad(E)=5.390 E(BOND)=376.567 E(ANGL)=31.197 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=869.128 E(ELEC)=-16525.783 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13148.880 grad(E)=5.126 E(BOND)=386.894 E(ANGL)=30.946 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=873.340 E(ELEC)=-16592.486 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-13152.911 grad(E)=5.601 E(BOND)=398.481 E(ANGL)=37.891 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=875.206 E(ELEC)=-16616.914 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13230.727 grad(E)=5.335 E(BOND)=341.725 E(ANGL)=33.070 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=884.828 E(ELEC)=-16642.775 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-13244.330 grad(E)=6.284 E(BOND)=318.934 E(ANGL)=50.740 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=892.250 E(ELEC)=-16658.679 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13347.540 grad(E)=6.281 E(BOND)=343.484 E(ANGL)=67.242 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=940.195 E(ELEC)=-16850.887 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-13347.577 grad(E)=6.327 E(BOND)=345.170 E(ANGL)=68.219 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=941.331 E(ELEC)=-16854.723 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13379.939 grad(E)=7.248 E(BOND)=342.575 E(ANGL)=61.526 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=953.205 E(ELEC)=-16889.670 | | E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- 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 5677 CNSsolve> do (refx=x) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (refy=y) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (refz=z) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2261 atoms have been selected out of 5677 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17031 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10447 exclusions and 5857 interactions(1-4) NBONDS: found 578357 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13379.939 grad(E)=7.248 E(BOND)=342.575 E(ANGL)=61.526 | | E(DIHE)=974.241 E(IMPR)=1156.565 E(VDW )=953.205 E(ELEC)=-16889.670 | | E(HARM)=0.000 E(CDIH)=0.149 E(NOE )=16.755 E(SANI)=4.715 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13389.714 grad(E)=6.924 E(BOND)=340.955 E(ANGL)=57.356 | | E(DIHE)=974.046 E(IMPR)=1156.300 E(VDW )=951.649 E(ELEC)=-16891.407 | | E(HARM)=0.001 E(CDIH)=0.148 E(NOE )=16.528 E(SANI)=4.711 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-13457.556 grad(E)=4.426 E(BOND)=332.301 E(ANGL)=33.707 | | E(DIHE)=972.294 E(IMPR)=1153.925 E(VDW )=937.813 E(ELEC)=-16907.037 | | E(HARM)=0.074 E(CDIH)=0.136 E(NOE )=14.556 E(SANI)=4.674 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-13492.685 grad(E)=4.118 E(BOND)=338.265 E(ANGL)=41.058 | | E(DIHE)=969.864 E(IMPR)=1150.667 E(VDW )=919.066 E(ELEC)=-16928.771 | | E(HARM)=0.374 E(CDIH)=0.129 E(NOE )=12.036 E(SANI)=4.626 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-13560.631 grad(E)=3.617 E(BOND)=324.716 E(ANGL)=42.658 | | E(DIHE)=967.277 E(IMPR)=1144.215 E(VDW )=888.786 E(ELEC)=-16942.721 | | E(HARM)=0.717 E(CDIH)=0.167 E(NOE )=8.967 E(SANI)=4.587 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0015 ----------------------- | Etotal =-13742.903 grad(E)=5.819 E(BOND)=361.585 E(ANGL)=105.433 | | E(DIHE)=952.638 E(IMPR)=1111.772 E(VDW )=733.262 E(ELEC)=-17022.025 | | E(HARM)=7.756 E(CDIH)=1.748 E(NOE )=0.418 E(SANI)=4.510 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-13856.170 grad(E)=10.112 E(BOND)=399.195 E(ANGL)=297.018 | | E(DIHE)=938.525 E(IMPR)=1080.502 E(VDW )=586.527 E(ELEC)=-17194.591 | | E(HARM)=28.611 E(CDIH)=3.063 E(NOE )=0.114 E(SANI)=4.866 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-13904.367 grad(E)=6.168 E(BOND)=331.717 E(ANGL)=206.152 | | E(DIHE)=943.098 E(IMPR)=1090.065 E(VDW )=632.904 E(ELEC)=-17134.483 | | E(HARM)=19.429 E(CDIH)=2.125 E(NOE )=0.091 E(SANI)=4.536 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-14032.649 grad(E)=5.693 E(BOND)=299.827 E(ANGL)=341.230 | | E(DIHE)=931.881 E(IMPR)=1072.409 E(VDW )=550.402 E(ELEC)=-17276.305 | | E(HARM)=39.854 E(CDIH)=2.610 E(NOE )=0.118 E(SANI)=5.323 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-14038.418 grad(E)=4.650 E(BOND)=289.286 E(ANGL)=309.403 | | E(DIHE)=933.658 E(IMPR)=1075.048 E(VDW )=563.038 E(ELEC)=-17252.111 | | E(HARM)=35.702 E(CDIH)=2.351 E(NOE )=0.113 E(SANI)=5.093 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-14098.170 grad(E)=5.305 E(BOND)=312.990 E(ANGL)=365.835 | | E(DIHE)=927.268 E(IMPR)=1069.162 E(VDW )=521.919 E(ELEC)=-17350.421 | | E(HARM)=47.783 E(CDIH)=1.813 E(NOE )=0.112 E(SANI)=5.369 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-14099.889 grad(E)=4.561 E(BOND)=304.189 E(ANGL)=353.573 | | E(DIHE)=928.166 E(IMPR)=1069.943 E(VDW )=527.523 E(ELEC)=-17336.352 | | E(HARM)=45.898 E(CDIH)=1.859 E(NOE )=0.111 E(SANI)=5.202 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-14170.541 grad(E)=3.838 E(BOND)=344.019 E(ANGL)=378.176 | | E(DIHE)=923.586 E(IMPR)=1067.433 E(VDW )=490.978 E(ELEC)=-17438.941 | | E(HARM)=57.731 E(CDIH)=1.096 E(NOE )=0.108 E(SANI)=5.272 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-14175.504 grad(E)=4.677 E(BOND)=369.445 E(ANGL)=392.509 | | E(DIHE)=922.039 E(IMPR)=1066.797 E(VDW )=479.179 E(ELEC)=-17474.231 | | E(HARM)=62.281 E(CDIH)=0.972 E(NOE )=0.111 E(SANI)=5.394 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-14255.314 grad(E)=4.106 E(BOND)=408.713 E(ANGL)=424.846 | | E(DIHE)=917.681 E(IMPR)=1068.741 E(VDW )=436.502 E(ELEC)=-17601.837 | | E(HARM)=83.855 E(CDIH)=0.293 E(NOE )=0.152 E(SANI)=5.740 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14255.723 grad(E)=4.314 E(BOND)=415.353 E(ANGL)=428.835 | | E(DIHE)=917.360 E(IMPR)=1068.984 E(VDW )=433.489 E(ELEC)=-17611.658 | | E(HARM)=85.710 E(CDIH)=0.265 E(NOE )=0.158 E(SANI)=5.780 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-14323.941 grad(E)=4.711 E(BOND)=406.147 E(ANGL)=413.278 | | E(DIHE)=914.611 E(IMPR)=1076.599 E(VDW )=410.220 E(ELEC)=-17655.115 | | E(HARM)=103.901 E(CDIH)=0.121 E(NOE )=0.229 E(SANI)=6.070 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-14325.536 grad(E)=4.039 E(BOND)=402.453 E(ANGL)=410.233 | | E(DIHE)=914.956 E(IMPR)=1075.534 E(VDW )=413.030 E(ELEC)=-17649.422 | | E(HARM)=101.322 E(CDIH)=0.118 E(NOE )=0.211 E(SANI)=6.028 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-14414.812 grad(E)=2.885 E(BOND)=381.132 E(ANGL)=406.868 | | E(DIHE)=910.599 E(IMPR)=1087.179 E(VDW )=388.294 E(ELEC)=-17719.889 | | E(HARM)=124.148 E(CDIH)=0.240 E(NOE )=0.297 E(SANI)=6.318 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-14437.733 grad(E)=4.142 E(BOND)=389.364 E(ANGL)=421.294 | | E(DIHE)=907.271 E(IMPR)=1097.732 E(VDW )=371.378 E(ELEC)=-17778.451 | | E(HARM)=146.062 E(CDIH)=0.525 E(NOE )=0.439 E(SANI)=6.651 | ------------------------------------------------------------------------------- NBONDS: found 578322 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0008 ----------------------- | Etotal =-14473.012 grad(E)=6.810 E(BOND)=371.938 E(ANGL)=394.988 | | E(DIHE)=903.015 E(IMPR)=1122.913 E(VDW )=357.488 E(ELEC)=-17820.521 | | E(HARM)=188.811 E(CDIH)=0.197 E(NOE )=0.536 E(SANI)=7.622 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0003 ----------------------- | Etotal =-14504.018 grad(E)=3.700 E(BOND)=349.115 E(ANGL)=393.709 | | E(DIHE)=904.602 E(IMPR)=1112.298 E(VDW )=361.738 E(ELEC)=-17803.441 | | E(HARM)=170.145 E(CDIH)=0.257 E(NOE )=0.481 E(SANI)=7.078 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-14552.634 grad(E)=4.319 E(BOND)=329.313 E(ANGL)=371.516 | | E(DIHE)=902.459 E(IMPR)=1124.205 E(VDW )=356.305 E(ELEC)=-17834.049 | | E(HARM)=189.492 E(CDIH)=0.216 E(NOE )=0.399 E(SANI)=7.510 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14552.994 grad(E)=3.968 E(BOND)=328.820 E(ANGL)=371.422 | | E(DIHE)=902.619 E(IMPR)=1123.224 E(VDW )=356.634 E(ELEC)=-17831.639 | | E(HARM)=187.875 E(CDIH)=0.215 E(NOE )=0.404 E(SANI)=7.431 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-14615.635 grad(E)=3.090 E(BOND)=313.001 E(ANGL)=338.977 | | E(DIHE)=900.315 E(IMPR)=1133.406 E(VDW )=357.832 E(ELEC)=-17868.031 | | E(HARM)=201.008 E(CDIH)=0.180 E(NOE )=0.276 E(SANI)=7.400 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-14620.820 grad(E)=4.006 E(BOND)=316.845 E(ANGL)=333.599 | | E(DIHE)=899.510 E(IMPR)=1137.761 E(VDW )=358.935 E(ELEC)=-17881.933 | | E(HARM)=206.527 E(CDIH)=0.192 E(NOE )=0.247 E(SANI)=7.497 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-14683.954 grad(E)=3.513 E(BOND)=311.367 E(ANGL)=290.992 | | E(DIHE)=897.277 E(IMPR)=1151.996 E(VDW )=375.959 E(ELEC)=-17940.983 | | E(HARM)=221.169 E(CDIH)=0.274 E(NOE )=0.202 E(SANI)=7.793 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14684.264 grad(E)=3.272 E(BOND)=309.334 E(ANGL)=292.181 | | E(DIHE)=897.403 E(IMPR)=1150.953 E(VDW )=374.682 E(ELEC)=-17937.125 | | E(HARM)=220.100 E(CDIH)=0.246 E(NOE )=0.202 E(SANI)=7.760 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-14732.254 grad(E)=2.661 E(BOND)=328.508 E(ANGL)=279.467 | | E(DIHE)=895.239 E(IMPR)=1155.911 E(VDW )=382.125 E(ELEC)=-18017.187 | | E(HARM)=235.051 E(CDIH)=0.364 E(NOE )=0.228 E(SANI)=8.040 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-14733.495 grad(E)=3.081 E(BOND)=337.495 E(ANGL)=278.935 | | E(DIHE)=894.854 E(IMPR)=1156.920 E(VDW )=383.770 E(ELEC)=-18032.324 | | E(HARM)=238.076 E(CDIH)=0.436 E(NOE )=0.235 E(SANI)=8.109 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-14774.883 grad(E)=3.357 E(BOND)=392.893 E(ANGL)=282.427 | | E(DIHE)=889.290 E(IMPR)=1155.450 E(VDW )=384.684 E(ELEC)=-18152.788 | | E(HARM)=263.787 E(CDIH)=0.328 E(NOE )=0.304 E(SANI)=8.742 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14774.936 grad(E)=3.244 E(BOND)=390.025 E(ANGL)=281.896 | | E(DIHE)=889.477 E(IMPR)=1155.483 E(VDW )=384.606 E(ELEC)=-18148.610 | | E(HARM)=262.852 E(CDIH)=0.323 E(NOE )=0.301 E(SANI)=8.712 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-14805.117 grad(E)=3.948 E(BOND)=441.499 E(ANGL)=293.256 | | E(DIHE)=883.782 E(IMPR)=1150.232 E(VDW )=385.544 E(ELEC)=-18263.467 | | E(HARM)=293.620 E(CDIH)=0.213 E(NOE )=0.532 E(SANI)=9.671 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-14807.478 grad(E)=3.060 E(BOND)=426.127 E(ANGL)=287.285 | | E(DIHE)=884.962 E(IMPR)=1151.209 E(VDW )=385.118 E(ELEC)=-18239.040 | | E(HARM)=286.827 E(CDIH)=0.212 E(NOE )=0.465 E(SANI)=9.357 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-14849.555 grad(E)=2.484 E(BOND)=418.380 E(ANGL)=289.683 | | E(DIHE)=881.723 E(IMPR)=1144.968 E(VDW )=387.132 E(ELEC)=-18285.660 | | E(HARM)=303.857 E(CDIH)=0.158 E(NOE )=0.519 E(SANI)=9.685 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-14856.933 grad(E)=3.603 E(BOND)=424.589 E(ANGL)=297.216 | | E(DIHE)=879.769 E(IMPR)=1141.475 E(VDW )=388.998 E(ELEC)=-18314.989 | | E(HARM)=315.232 E(CDIH)=0.184 E(NOE )=0.574 E(SANI)=10.020 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-14910.801 grad(E)=2.865 E(BOND)=386.943 E(ANGL)=325.568 | | E(DIHE)=873.643 E(IMPR)=1131.892 E(VDW )=390.151 E(ELEC)=-18380.509 | | E(HARM)=349.341 E(CDIH)=0.467 E(NOE )=0.674 E(SANI)=11.030 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14911.185 grad(E)=3.110 E(BOND)=386.221 E(ANGL)=329.496 | | E(DIHE)=873.099 E(IMPR)=1131.106 E(VDW )=390.441 E(ELEC)=-18386.562 | | E(HARM)=352.681 E(CDIH)=0.505 E(NOE )=0.688 E(SANI)=11.140 | ------------------------------------------------------------------------------- NBONDS: found 578903 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-14951.244 grad(E)=2.581 E(BOND)=345.016 E(ANGL)=352.056 | | E(DIHE)=867.119 E(IMPR)=1122.722 E(VDW )=390.710 E(ELEC)=-18422.269 | | E(HARM)=380.372 E(CDIH)=0.257 E(NOE )=0.808 E(SANI)=11.964 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14951.255 grad(E)=2.540 E(BOND)=345.209 E(ANGL)=351.563 | | E(DIHE)=867.211 E(IMPR)=1122.851 E(VDW )=390.685 E(ELEC)=-18421.698 | | E(HARM)=379.911 E(CDIH)=0.259 E(NOE )=0.806 E(SANI)=11.950 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (refy=y) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (refz=z) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17031 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15331.165 grad(E)=2.564 E(BOND)=345.209 E(ANGL)=351.563 | | E(DIHE)=867.211 E(IMPR)=1122.851 E(VDW )=390.685 E(ELEC)=-18421.698 | | E(HARM)=0.000 E(CDIH)=0.259 E(NOE )=0.806 E(SANI)=11.950 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15339.826 grad(E)=1.970 E(BOND)=342.653 E(ANGL)=349.504 | | E(DIHE)=867.233 E(IMPR)=1123.053 E(VDW )=390.041 E(ELEC)=-18425.272 | | E(HARM)=0.006 E(CDIH)=0.240 E(NOE )=0.773 E(SANI)=11.942 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-15349.830 grad(E)=2.239 E(BOND)=345.455 E(ANGL)=347.438 | | E(DIHE)=867.307 E(IMPR)=1123.697 E(VDW )=388.352 E(ELEC)=-18435.040 | | E(HARM)=0.082 E(CDIH)=0.203 E(NOE )=0.694 E(SANI)=11.984 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15369.819 grad(E)=1.887 E(BOND)=351.829 E(ANGL)=337.374 | | E(DIHE)=866.791 E(IMPR)=1125.240 E(VDW )=385.767 E(ELEC)=-18449.669 | | E(HARM)=0.265 E(CDIH)=0.079 E(NOE )=0.612 E(SANI)=11.892 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15373.726 grad(E)=2.779 E(BOND)=361.255 E(ANGL)=334.339 | | E(DIHE)=866.474 E(IMPR)=1126.628 E(VDW )=384.143 E(ELEC)=-18459.596 | | E(HARM)=0.495 E(CDIH)=0.048 E(NOE )=0.562 E(SANI)=11.925 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-15401.410 grad(E)=2.186 E(BOND)=373.079 E(ANGL)=321.640 | | E(DIHE)=865.035 E(IMPR)=1131.974 E(VDW )=379.753 E(ELEC)=-18486.702 | | E(HARM)=1.447 E(CDIH)=0.056 E(NOE )=0.488 E(SANI)=11.819 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-15402.125 grad(E)=2.547 E(BOND)=377.319 E(ANGL)=321.296 | | E(DIHE)=864.790 E(IMPR)=1133.190 E(VDW )=379.019 E(ELEC)=-18491.813 | | E(HARM)=1.701 E(CDIH)=0.062 E(NOE )=0.478 E(SANI)=11.833 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-15429.094 grad(E)=2.182 E(BOND)=379.253 E(ANGL)=321.419 | | E(DIHE)=863.699 E(IMPR)=1140.113 E(VDW )=375.149 E(ELEC)=-18524.376 | | E(HARM)=3.424 E(CDIH)=0.090 E(NOE )=0.413 E(SANI)=11.723 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-15429.557 grad(E)=2.479 E(BOND)=381.826 E(ANGL)=322.438 | | E(DIHE)=863.551 E(IMPR)=1141.236 E(VDW )=374.658 E(ELEC)=-18529.243 | | E(HARM)=3.752 E(CDIH)=0.101 E(NOE )=0.405 E(SANI)=11.718 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-15460.117 grad(E)=2.178 E(BOND)=370.278 E(ANGL)=327.590 | | E(DIHE)=862.592 E(IMPR)=1146.447 E(VDW )=374.440 E(ELEC)=-18560.209 | | E(HARM)=6.592 E(CDIH)=0.221 E(NOE )=0.302 E(SANI)=11.630 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-15461.112 grad(E)=2.589 E(BOND)=371.760 E(ANGL)=329.911 | | E(DIHE)=862.398 E(IMPR)=1147.619 E(VDW )=374.568 E(ELEC)=-18566.911 | | E(HARM)=7.353 E(CDIH)=0.286 E(NOE )=0.288 E(SANI)=11.615 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-15496.336 grad(E)=2.400 E(BOND)=360.747 E(ANGL)=335.669 | | E(DIHE)=859.560 E(IMPR)=1148.802 E(VDW )=376.168 E(ELEC)=-18601.709 | | E(HARM)=12.486 E(CDIH)=0.162 E(NOE )=0.260 E(SANI)=11.519 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-15496.832 grad(E)=2.699 E(BOND)=362.101 E(ANGL)=337.460 | | E(DIHE)=859.189 E(IMPR)=1149.028 E(VDW )=376.523 E(ELEC)=-18606.376 | | E(HARM)=13.316 E(CDIH)=0.156 E(NOE )=0.263 E(SANI)=11.508 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-15539.177 grad(E)=2.372 E(BOND)=353.824 E(ANGL)=345.418 | | E(DIHE)=855.975 E(IMPR)=1148.585 E(VDW )=380.440 E(ELEC)=-18656.972 | | E(HARM)=21.702 E(CDIH)=0.114 E(NOE )=0.311 E(SANI)=11.427 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-15540.655 grad(E)=2.844 E(BOND)=357.374 E(ANGL)=348.806 | | E(DIHE)=855.276 E(IMPR)=1148.870 E(VDW )=381.604 E(ELEC)=-18668.426 | | E(HARM)=23.978 E(CDIH)=0.121 E(NOE )=0.328 E(SANI)=11.414 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-15582.102 grad(E)=3.086 E(BOND)=360.473 E(ANGL)=356.464 | | E(DIHE)=851.680 E(IMPR)=1149.004 E(VDW )=394.715 E(ELEC)=-18744.991 | | E(HARM)=38.646 E(CDIH)=0.070 E(NOE )=0.444 E(SANI)=11.392 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-15582.223 grad(E)=2.925 E(BOND)=358.768 E(ANGL)=355.637 | | E(DIHE)=851.855 E(IMPR)=1148.911 E(VDW )=393.973 E(ELEC)=-18741.046 | | E(HARM)=37.784 E(CDIH)=0.068 E(NOE )=0.436 E(SANI)=11.392 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-15618.921 grad(E)=3.306 E(BOND)=370.070 E(ANGL)=368.305 | | E(DIHE)=846.945 E(IMPR)=1146.408 E(VDW )=408.152 E(ELEC)=-18825.930 | | E(HARM)=55.047 E(CDIH)=0.163 E(NOE )=0.503 E(SANI)=11.416 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-15619.442 grad(E)=2.941 E(BOND)=365.988 E(ANGL)=365.810 | | E(DIHE)=847.449 E(IMPR)=1146.617 E(VDW )=406.538 E(ELEC)=-18816.907 | | E(HARM)=53.027 E(CDIH)=0.145 E(NOE )=0.493 E(SANI)=11.399 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-15657.411 grad(E)=3.484 E(BOND)=380.527 E(ANGL)=367.622 | | E(DIHE)=843.834 E(IMPR)=1141.285 E(VDW )=422.327 E(ELEC)=-18895.960 | | E(HARM)=70.763 E(CDIH)=0.225 E(NOE )=0.448 E(SANI)=11.518 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-15657.429 grad(E)=3.561 E(BOND)=381.306 E(ANGL)=367.977 | | E(DIHE)=843.755 E(IMPR)=1141.170 E(VDW )=422.701 E(ELEC)=-18897.740 | | E(HARM)=71.198 E(CDIH)=0.229 E(NOE )=0.448 E(SANI)=11.527 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-15699.439 grad(E)=2.686 E(BOND)=396.313 E(ANGL)=362.792 | | E(DIHE)=840.812 E(IMPR)=1134.648 E(VDW )=441.739 E(ELEC)=-18980.141 | | E(HARM)=92.106 E(CDIH)=0.298 E(NOE )=0.509 E(SANI)=11.485 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-15699.901 grad(E)=2.966 E(BOND)=400.490 E(ANGL)=363.767 | | E(DIHE)=840.484 E(IMPR)=1133.948 E(VDW )=444.091 E(ELEC)=-18989.806 | | E(HARM)=94.768 E(CDIH)=0.318 E(NOE )=0.533 E(SANI)=11.506 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-15740.253 grad(E)=2.288 E(BOND)=397.602 E(ANGL)=361.068 | | E(DIHE)=837.587 E(IMPR)=1129.256 E(VDW )=458.191 E(ELEC)=-19048.644 | | E(HARM)=112.514 E(CDIH)=0.195 E(NOE )=0.414 E(SANI)=11.564 | ------------------------------------------------------------------------------- NBONDS: found 579447 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-15746.833 grad(E)=3.182 E(BOND)=407.188 E(ANGL)=363.529 | | E(DIHE)=835.916 E(IMPR)=1127.088 E(VDW )=467.265 E(ELEC)=-19084.121 | | E(HARM)=124.136 E(CDIH)=0.172 E(NOE )=0.371 E(SANI)=11.623 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-15795.895 grad(E)=2.696 E(BOND)=390.865 E(ANGL)=354.197 | | E(DIHE)=831.249 E(IMPR)=1124.155 E(VDW )=490.046 E(ELEC)=-19155.895 | | E(HARM)=157.291 E(CDIH)=0.142 E(NOE )=0.289 E(SANI)=11.766 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-15795.993 grad(E)=2.815 E(BOND)=391.564 E(ANGL)=354.208 | | E(DIHE)=831.041 E(IMPR)=1124.090 E(VDW )=491.204 E(ELEC)=-19159.284 | | E(HARM)=158.974 E(CDIH)=0.147 E(NOE )=0.289 E(SANI)=11.774 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-15828.552 grad(E)=2.851 E(BOND)=372.194 E(ANGL)=344.736 | | E(DIHE)=828.533 E(IMPR)=1123.875 E(VDW )=509.741 E(ELEC)=-19207.473 | | E(HARM)=187.455 E(CDIH)=0.170 E(NOE )=0.313 E(SANI)=11.904 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-15829.253 grad(E)=2.474 E(BOND)=371.030 E(ANGL)=345.084 | | E(DIHE)=828.838 E(IMPR)=1123.863 E(VDW )=507.251 E(ELEC)=-19201.324 | | E(HARM)=183.653 E(CDIH)=0.164 E(NOE )=0.305 E(SANI)=11.884 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-15856.737 grad(E)=2.390 E(BOND)=357.892 E(ANGL)=333.539 | | E(DIHE)=826.872 E(IMPR)=1124.224 E(VDW )=515.794 E(ELEC)=-19228.861 | | E(HARM)=201.289 E(CDIH)=0.071 E(NOE )=0.364 E(SANI)=12.079 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-15857.010 grad(E)=2.624 E(BOND)=358.303 E(ANGL)=332.960 | | E(DIHE)=826.664 E(IMPR)=1124.298 E(VDW )=516.808 E(ELEC)=-19231.905 | | E(HARM)=203.316 E(CDIH)=0.067 E(NOE )=0.372 E(SANI)=12.108 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-15886.384 grad(E)=2.526 E(BOND)=355.218 E(ANGL)=317.068 | | E(DIHE)=824.236 E(IMPR)=1127.148 E(VDW )=522.515 E(ELEC)=-19267.653 | | E(HARM)=222.339 E(CDIH)=0.031 E(NOE )=0.446 E(SANI)=12.268 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-15886.485 grad(E)=2.675 E(BOND)=355.995 E(ANGL)=316.660 | | E(DIHE)=824.093 E(IMPR)=1127.379 E(VDW )=522.920 E(ELEC)=-19269.881 | | E(HARM)=223.577 E(CDIH)=0.034 E(NOE )=0.451 E(SANI)=12.287 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-15908.941 grad(E)=3.170 E(BOND)=360.869 E(ANGL)=296.494 | | E(DIHE)=821.878 E(IMPR)=1134.304 E(VDW )=529.565 E(ELEC)=-19309.438 | | E(HARM)=243.879 E(CDIH)=0.205 E(NOE )=0.575 E(SANI)=12.728 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-15910.256 grad(E)=2.551 E(BOND)=356.995 E(ANGL)=298.309 | | E(DIHE)=822.279 E(IMPR)=1132.762 E(VDW )=528.144 E(ELEC)=-19301.888 | | E(HARM)=239.852 E(CDIH)=0.151 E(NOE )=0.538 E(SANI)=12.601 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-15936.126 grad(E)=1.944 E(BOND)=357.410 E(ANGL)=284.927 | | E(DIHE)=821.179 E(IMPR)=1140.179 E(VDW )=531.129 E(ELEC)=-19338.911 | | E(HARM)=254.336 E(CDIH)=0.138 E(NOE )=0.764 E(SANI)=12.723 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-15936.743 grad(E)=2.233 E(BOND)=360.114 E(ANGL)=283.537 | | E(DIHE)=820.997 E(IMPR)=1141.611 E(VDW )=531.793 E(ELEC)=-19345.589 | | E(HARM)=257.066 E(CDIH)=0.139 E(NOE )=0.834 E(SANI)=12.756 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-15955.584 grad(E)=2.295 E(BOND)=370.577 E(ANGL)=277.474 | | E(DIHE)=819.173 E(IMPR)=1148.043 E(VDW )=529.052 E(ELEC)=-19382.952 | | E(HARM)=268.692 E(CDIH)=0.153 E(NOE )=1.167 E(SANI)=13.036 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-15955.600 grad(E)=2.235 E(BOND)=369.906 E(ANGL)=277.513 | | E(DIHE)=819.222 E(IMPR)=1147.860 E(VDW )=529.114 E(ELEC)=-19381.904 | | E(HARM)=268.354 E(CDIH)=0.152 E(NOE )=1.155 E(SANI)=13.026 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-15976.454 grad(E)=2.284 E(BOND)=382.852 E(ANGL)=275.324 | | E(DIHE)=816.804 E(IMPR)=1152.423 E(VDW )=520.846 E(ELEC)=-19416.667 | | E(HARM)=277.716 E(CDIH)=0.045 E(NOE )=1.076 E(SANI)=13.127 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (refy=y) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (refz=z) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> CNSsolve> do (mass = 100) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (fbeta = 0) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5677 atoms have been selected out of 5677 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 = $kharm) (not name h* ) SELRPN: 2261 atoms have been selected out of 5677 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.00793 -1.08652 -0.56555 velocity [A/ps] : 0.01736 0.02093 0.00703 ang. mom. [amu A/ps] :-114367.70476 68913.33272 -10421.12886 kin. ener. [Kcal/mol] : 0.53520 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00793 -1.08652 -0.56555 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)=-14556.378 E(kin)=1697.793 temperature=100.331 | | Etotal =-16254.170 grad(E)=2.362 E(BOND)=382.852 E(ANGL)=275.324 | | E(DIHE)=816.804 E(IMPR)=1152.423 E(VDW )=520.846 E(ELEC)=-19416.667 | | E(HARM)=0.000 E(CDIH)=0.045 E(NOE )=1.076 E(SANI)=13.127 | ------------------------------------------------------------------------------- NBONDS: found 580010 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13280.199 E(kin)=1603.243 temperature=94.744 | | Etotal =-14883.442 grad(E)=14.995 E(BOND)=713.179 E(ANGL)=643.649 | | E(DIHE)=801.778 E(IMPR)=1177.937 E(VDW )=462.188 E(ELEC)=-19244.283 | | E(HARM)=542.693 E(CDIH)=0.298 E(NOE )=1.790 E(SANI)=17.330 | ------------------------------------------------------------------------------- NBONDS: found 580718 intra-atom interactions NBONDS: found 581232 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-13336.533 E(kin)=1738.065 temperature=102.711 | | Etotal =-15074.598 grad(E)=14.867 E(BOND)=739.493 E(ANGL)=656.880 | | E(DIHE)=781.520 E(IMPR)=1170.284 E(VDW )=590.674 E(ELEC)=-19558.484 | | E(HARM)=524.269 E(CDIH)=0.669 E(NOE )=3.408 E(SANI)=16.687 | ------------------------------------------------------------------------------- NBONDS: found 581113 intra-atom interactions NBONDS: found 580705 intra-atom interactions NBONDS: found 580469 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-13380.493 E(kin)=1827.702 temperature=108.008 | | Etotal =-15208.195 grad(E)=12.495 E(BOND)=650.121 E(ANGL)=585.453 | | E(DIHE)=787.573 E(IMPR)=1159.205 E(VDW )=496.486 E(ELEC)=-19378.032 | | E(HARM)=473.125 E(CDIH)=0.358 E(NOE )=3.021 E(SANI)=14.496 | ------------------------------------------------------------------------------- NBONDS: found 580197 intra-atom interactions NBONDS: found 580483 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-13376.475 E(kin)=1718.205 temperature=101.537 | | Etotal =-15094.680 grad(E)=14.266 E(BOND)=734.785 E(ANGL)=610.863 | | E(DIHE)=793.926 E(IMPR)=1157.164 E(VDW )=514.803 E(ELEC)=-19413.621 | | E(HARM)=490.469 E(CDIH)=0.537 E(NOE )=1.250 E(SANI)=15.144 | ------------------------------------------------------------------------------- NBONDS: found 580703 intra-atom interactions NBONDS: found 581022 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-13413.298 E(kin)=1655.777 temperature=97.848 | | Etotal =-15069.075 grad(E)=14.168 E(BOND)=726.817 E(ANGL)=636.590 | | E(DIHE)=788.102 E(IMPR)=1158.121 E(VDW )=507.279 E(ELEC)=-19423.637 | | E(HARM)=521.087 E(CDIH)=0.308 E(NOE )=1.462 E(SANI)=14.797 | ------------------------------------------------------------------------------- NBONDS: found 580876 intra-atom interactions NBONDS: found 580821 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-13396.165 E(kin)=1763.723 temperature=104.227 | | Etotal =-15159.888 grad(E)=13.912 E(BOND)=661.166 E(ANGL)=625.223 | | E(DIHE)=789.758 E(IMPR)=1161.752 E(VDW )=526.791 E(ELEC)=-19419.487 | | E(HARM)=477.316 E(CDIH)=0.676 E(NOE )=0.735 E(SANI)=16.181 | ------------------------------------------------------------------------------- NBONDS: found 580680 intra-atom interactions NBONDS: found 580575 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-13393.824 E(kin)=1719.939 temperature=101.640 | | Etotal =-15113.763 grad(E)=13.747 E(BOND)=700.534 E(ANGL)=608.161 | | E(DIHE)=796.388 E(IMPR)=1150.539 E(VDW )=515.794 E(ELEC)=-19402.742 | | E(HARM)=500.899 E(CDIH)=0.686 E(NOE )=1.058 E(SANI)=14.919 | ------------------------------------------------------------------------------- NBONDS: found 580738 intra-atom interactions NBONDS: found 580894 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-13390.548 E(kin)=1672.805 temperature=98.854 | | Etotal =-15063.353 grad(E)=14.090 E(BOND)=728.144 E(ANGL)=625.699 | | E(DIHE)=800.500 E(IMPR)=1154.243 E(VDW )=519.188 E(ELEC)=-19437.528 | | E(HARM)=530.236 E(CDIH)=0.243 E(NOE )=1.889 E(SANI)=14.033 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00508 -1.08213 -0.56545 velocity [A/ps] : 0.01327 -0.01621 -0.01138 ang. mom. [amu A/ps] : -60620.36584 75747.53692 173710.59905 kin. ener. [Kcal/mol] : 0.38563 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 $CRITICAL set to 0.988543 (real) CNSsolve> if ($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: 5677 atoms have been selected out of 5677 CNSsolve> do (refy=y) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (refz=z) (all) SELRPN: 5677 atoms have been selected out of 5677 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 = $kharm) (not name h* ) SELRPN: 2261 atoms have been selected out of 5677 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.00508 -1.08213 -0.56545 velocity [A/ps] : -0.00001 0.01706 -0.00905 ang. mom. [amu A/ps] : 157258.18676 119902.51897 82284.33323 kin. ener. [Kcal/mol] : 0.25298 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00508 -1.08213 -0.56545 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)=-12232.897 E(kin)=3360.691 temperature=198.600 | | Etotal =-15593.588 grad(E)=13.815 E(BOND)=728.144 E(ANGL)=625.699 | | E(DIHE)=800.500 E(IMPR)=1154.243 E(VDW )=519.188 E(ELEC)=-19437.528 | | E(HARM)=0.000 E(CDIH)=0.243 E(NOE )=1.889 E(SANI)=14.033 | ------------------------------------------------------------------------------- NBONDS: found 581513 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10288.406 E(kin)=3239.923 temperature=191.463 | | Etotal =-13528.329 grad(E)=22.890 E(BOND)=1166.334 E(ANGL)=1093.685 | | E(DIHE)=795.665 E(IMPR)=1177.692 E(VDW )=475.909 E(ELEC)=-19208.137 | | E(HARM)=947.287 E(CDIH)=1.500 E(NOE )=0.954 E(SANI)=20.783 | ------------------------------------------------------------------------------- NBONDS: found 582223 intra-atom interactions NBONDS: found 582313 intra-atom interactions NBONDS: found 582081 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-10118.534 E(kin)=3503.650 temperature=207.048 | | Etotal =-13622.184 grad(E)=22.198 E(BOND)=1233.224 E(ANGL)=1041.182 | | E(DIHE)=777.559 E(IMPR)=1174.811 E(VDW )=564.319 E(ELEC)=-19321.093 | | E(HARM)=886.242 E(CDIH)=1.153 E(NOE )=3.227 E(SANI)=17.192 | ------------------------------------------------------------------------------- NBONDS: found 581574 intra-atom interactions NBONDS: found 581293 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-10167.289 E(kin)=3537.048 temperature=209.022 | | Etotal =-13704.336 grad(E)=21.406 E(BOND)=1175.463 E(ANGL)=990.318 | | E(DIHE)=777.705 E(IMPR)=1171.327 E(VDW )=558.278 E(ELEC)=-19225.474 | | E(HARM)=828.890 E(CDIH)=0.471 E(NOE )=1.650 E(SANI)=17.036 | ------------------------------------------------------------------------------- NBONDS: found 581095 intra-atom interactions NBONDS: found 581087 intra-atom interactions NBONDS: found 581289 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-10156.838 E(kin)=3407.733 temperature=201.380 | | Etotal =-13564.571 grad(E)=22.418 E(BOND)=1255.317 E(ANGL)=1031.493 | | E(DIHE)=791.023 E(IMPR)=1165.355 E(VDW )=538.816 E(ELEC)=-19249.718 | | E(HARM)=883.239 E(CDIH)=0.508 E(NOE )=1.857 E(SANI)=17.539 | ------------------------------------------------------------------------------- NBONDS: found 581406 intra-atom interactions NBONDS: found 581573 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-10197.793 E(kin)=3392.900 temperature=200.503 | | Etotal =-13590.692 grad(E)=22.365 E(BOND)=1298.063 E(ANGL)=1026.675 | | E(DIHE)=793.639 E(IMPR)=1172.138 E(VDW )=568.809 E(ELEC)=-19366.898 | | E(HARM)=897.649 E(CDIH)=1.387 E(NOE )=1.759 E(SANI)=16.086 | ------------------------------------------------------------------------------- NBONDS: found 581274 intra-atom interactions NBONDS: found 581416 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-10192.253 E(kin)=3437.652 temperature=203.148 | | Etotal =-13629.905 grad(E)=22.377 E(BOND)=1214.116 E(ANGL)=1033.201 | | E(DIHE)=790.616 E(IMPR)=1178.738 E(VDW )=574.461 E(ELEC)=-19346.729 | | E(HARM)=903.317 E(CDIH)=1.142 E(NOE )=4.494 E(SANI)=16.739 | ------------------------------------------------------------------------------- NBONDS: found 581564 intra-atom interactions NBONDS: found 581736 intra-atom interactions NBONDS: found 581691 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-10196.229 E(kin)=3427.468 temperature=202.546 | | Etotal =-13623.697 grad(E)=21.973 E(BOND)=1203.598 E(ANGL)=1008.357 | | E(DIHE)=788.018 E(IMPR)=1182.720 E(VDW )=545.038 E(ELEC)=-19273.424 | | E(HARM)=901.693 E(CDIH)=0.980 E(NOE )=1.252 E(SANI)=18.070 | ------------------------------------------------------------------------------- NBONDS: found 581485 intra-atom interactions NBONDS: found 581306 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-10205.588 E(kin)=3495.786 temperature=206.583 | | Etotal =-13701.374 grad(E)=21.348 E(BOND)=1195.501 E(ANGL)=963.322 | | E(DIHE)=786.768 E(IMPR)=1178.233 E(VDW )=564.285 E(ELEC)=-19256.343 | | E(HARM)=845.144 E(CDIH)=1.736 E(NOE )=3.046 E(SANI)=16.934 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00680 -1.08156 -0.56814 velocity [A/ps] : -0.01420 0.00583 0.02257 ang. mom. [amu A/ps] : 19616.24801 -6685.05864-231220.25898 kin. ener. [Kcal/mol] : 0.50523 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 $CRITICAL set to 1.03292 (real) CNSsolve> if ($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: 5677 atoms have been selected out of 5677 CNSsolve> do (refy=y) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (refz=z) (all) SELRPN: 5677 atoms have been selected out of 5677 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 = $kharm) (not name h* ) SELRPN: 2261 atoms have been selected out of 5677 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.00680 -1.08156 -0.56814 velocity [A/ps] : -0.00585 0.02625 0.00364 ang. mom. [amu A/ps] :-212341.67305 2219.83103 -21453.70076 kin. ener. [Kcal/mol] : 0.49970 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00680 -1.08156 -0.56814 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)=-9498.616 E(kin)=5047.902 temperature=298.305 | | Etotal =-14546.518 grad(E)=20.962 E(BOND)=1195.501 E(ANGL)=963.322 | | E(DIHE)=786.768 E(IMPR)=1178.233 E(VDW )=564.285 E(ELEC)=-19256.343 | | E(HARM)=0.000 E(CDIH)=1.736 E(NOE )=3.046 E(SANI)=16.934 | ------------------------------------------------------------------------------- NBONDS: found 581145 intra-atom interactions NBONDS: found 581736 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7021.270 E(kin)=4891.856 temperature=289.084 | | Etotal =-11913.126 grad(E)=29.104 E(BOND)=1707.793 E(ANGL)=1500.119 | | E(DIHE)=792.203 E(IMPR)=1198.102 E(VDW )=511.534 E(ELEC)=-19005.698 | | E(HARM)=1358.964 E(CDIH)=0.772 E(NOE )=2.875 E(SANI)=20.211 | ------------------------------------------------------------------------------- NBONDS: found 582274 intra-atom interactions NBONDS: found 582243 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-6802.631 E(kin)=5266.551 temperature=311.226 | | Etotal =-12069.182 grad(E)=28.224 E(BOND)=1803.121 E(ANGL)=1447.273 | | E(DIHE)=789.020 E(IMPR)=1185.613 E(VDW )=608.998 E(ELEC)=-19140.633 | | E(HARM)=1211.190 E(CDIH)=1.422 E(NOE )=5.592 E(SANI)=19.222 | ------------------------------------------------------------------------------- NBONDS: found 582110 intra-atom interactions NBONDS: found 581855 intra-atom interactions NBONDS: found 581523 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-6895.750 E(kin)=5213.781 temperature=308.108 | | Etotal =-12109.531 grad(E)=27.887 E(BOND)=1778.571 E(ANGL)=1386.797 | | E(DIHE)=798.519 E(IMPR)=1187.226 E(VDW )=595.511 E(ELEC)=-19081.887 | | E(HARM)=1207.740 E(CDIH)=0.800 E(NOE )=2.473 E(SANI)=14.720 | ------------------------------------------------------------------------------- NBONDS: found 581260 intra-atom interactions NBONDS: found 581704 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-6866.504 E(kin)=5152.708 temperature=304.499 | | Etotal =-12019.212 grad(E)=28.638 E(BOND)=1781.694 E(ANGL)=1469.934 | | E(DIHE)=794.770 E(IMPR)=1197.349 E(VDW )=583.244 E(ELEC)=-19102.622 | | E(HARM)=1230.534 E(CDIH)=3.899 E(NOE )=4.180 E(SANI)=17.806 | ------------------------------------------------------------------------------- NBONDS: found 581824 intra-atom interactions NBONDS: found 582027 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-6931.662 E(kin)=5112.322 temperature=302.112 | | Etotal =-12043.984 grad(E)=28.611 E(BOND)=1804.981 E(ANGL)=1470.532 | | E(DIHE)=784.116 E(IMPR)=1189.544 E(VDW )=700.314 E(ELEC)=-19222.648 | | E(HARM)=1206.550 E(CDIH)=0.748 E(NOE )=3.785 E(SANI)=18.095 | ------------------------------------------------------------------------------- NBONDS: found 581983 intra-atom interactions NBONDS: found 581811 intra-atom interactions NBONDS: found 581307 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-6912.008 E(kin)=5103.834 temperature=301.611 | | Etotal =-12015.842 grad(E)=28.340 E(BOND)=1758.641 E(ANGL)=1453.011 | | E(DIHE)=787.679 E(IMPR)=1192.327 E(VDW )=546.520 E(ELEC)=-19028.627 | | E(HARM)=1251.305 E(CDIH)=2.498 E(NOE )=2.866 E(SANI)=17.938 | ------------------------------------------------------------------------------- NBONDS: found 581370 intra-atom interactions NBONDS: found 581553 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-6850.814 E(kin)=5064.651 temperature=299.295 | | Etotal =-11915.465 grad(E)=28.727 E(BOND)=1784.479 E(ANGL)=1503.499 | | E(DIHE)=794.131 E(IMPR)=1175.907 E(VDW )=600.314 E(ELEC)=-19060.665 | | E(HARM)=1261.385 E(CDIH)=5.194 E(NOE )=3.561 E(SANI)=16.729 | ------------------------------------------------------------------------------- NBONDS: found 582144 intra-atom interactions NBONDS: found 582070 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-6943.828 E(kin)=5300.715 temperature=313.245 | | Etotal =-12244.543 grad(E)=26.882 E(BOND)=1643.221 E(ANGL)=1418.117 | | E(DIHE)=801.574 E(IMPR)=1182.260 E(VDW )=633.874 E(ELEC)=-19133.289 | | E(HARM)=1188.371 E(CDIH)=0.424 E(NOE )=1.528 E(SANI)=19.377 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.00831 -1.08074 -0.56524 velocity [A/ps] : 0.03364 0.00703 0.01425 ang. mom. [amu A/ps] : 6790.03097 369305.83612-198471.58371 kin. ener. [Kcal/mol] : 0.93889 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 $CRITICAL set to 1.04415 (real) CNSsolve> if ($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: 5677 atoms have been selected out of 5677 CNSsolve> do (refy=y) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (refz=z) (all) SELRPN: 5677 atoms have been selected out of 5677 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 = $kharm) (not name h* ) SELRPN: 2261 atoms have been selected out of 5677 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.00831 -1.08074 -0.56524 velocity [A/ps] : -0.00052 0.03159 0.01169 ang. mom. [amu A/ps] : 222977.10867-244299.30563-241581.35652 kin. ener. [Kcal/mol] : 0.77005 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.00831 -1.08074 -0.56524 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)=-6559.278 E(kin)=6873.635 temperature=406.197 | | Etotal =-13432.914 grad(E)=26.397 E(BOND)=1643.221 E(ANGL)=1418.117 | | E(DIHE)=801.574 E(IMPR)=1182.260 E(VDW )=633.874 E(ELEC)=-19133.289 | | E(HARM)=0.000 E(CDIH)=0.424 E(NOE )=1.528 E(SANI)=19.377 | ------------------------------------------------------------------------------- NBONDS: found 582166 intra-atom interactions NBONDS: found 582327 intra-atom interactions NBONDS: found 582406 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-3642.722 E(kin)=6504.084 temperature=384.358 | | Etotal =-10146.805 grad(E)=34.383 E(BOND)=2225.313 E(ANGL)=2006.729 | | E(DIHE)=799.389 E(IMPR)=1214.483 E(VDW )=496.807 E(ELEC)=-18707.392 | | E(HARM)=1790.905 E(CDIH)=1.901 E(NOE )=5.799 E(SANI)=19.261 | ------------------------------------------------------------------------------- NBONDS: found 582782 intra-atom interactions NBONDS: found 583085 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-3382.799 E(kin)=6909.706 temperature=408.329 | | Etotal =-10292.505 grad(E)=33.143 E(BOND)=2433.324 E(ANGL)=1912.021 | | E(DIHE)=796.165 E(IMPR)=1213.080 E(VDW )=622.698 E(ELEC)=-18868.935 | | E(HARM)=1568.633 E(CDIH)=0.709 E(NOE )=8.863 E(SANI)=20.938 | ------------------------------------------------------------------------------- NBONDS: found 582903 intra-atom interactions NBONDS: found 582580 intra-atom interactions NBONDS: found 582252 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-3605.087 E(kin)=6893.221 temperature=407.354 | | Etotal =-10498.309 grad(E)=32.853 E(BOND)=2263.827 E(ANGL)=1810.193 | | E(DIHE)=791.697 E(IMPR)=1197.348 E(VDW )=719.315 E(ELEC)=-18866.519 | | E(HARM)=1557.317 E(CDIH)=4.574 E(NOE )=4.667 E(SANI)=19.272 | ------------------------------------------------------------------------------- NBONDS: found 582017 intra-atom interactions NBONDS: found 581948 intra-atom interactions NBONDS: found 582065 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-3454.582 E(kin)=6825.710 temperature=403.365 | | Etotal =-10280.292 grad(E)=34.063 E(BOND)=2292.148 E(ANGL)=1916.620 | | E(DIHE)=806.532 E(IMPR)=1197.305 E(VDW )=602.501 E(ELEC)=-18668.084 | | E(HARM)=1544.509 E(CDIH)=3.030 E(NOE )=3.572 E(SANI)=21.575 | ------------------------------------------------------------------------------- NBONDS: found 582169 intra-atom interactions NBONDS: found 582412 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-3444.898 E(kin)=6792.780 temperature=401.419 | | Etotal =-10237.678 grad(E)=33.531 E(BOND)=2352.259 E(ANGL)=1862.964 | | E(DIHE)=805.818 E(IMPR)=1206.301 E(VDW )=700.466 E(ELEC)=-18806.852 | | E(HARM)=1618.112 E(CDIH)=0.812 E(NOE )=3.271 E(SANI)=19.171 | ------------------------------------------------------------------------------- NBONDS: found 582796 intra-atom interactions NBONDS: found 582798 intra-atom interactions NBONDS: found 582405 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-3576.125 E(kin)=6843.706 temperature=404.428 | | Etotal =-10419.830 grad(E)=33.102 E(BOND)=2320.994 E(ANGL)=1872.573 | | E(DIHE)=800.425 E(IMPR)=1205.138 E(VDW )=663.702 E(ELEC)=-18882.987 | | E(HARM)=1573.456 E(CDIH)=1.188 E(NOE )=5.200 E(SANI)=20.481 | ------------------------------------------------------------------------------- NBONDS: found 582338 intra-atom interactions NBONDS: found 582172 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-3537.379 E(kin)=6821.990 temperature=403.145 | | Etotal =-10359.370 grad(E)=33.581 E(BOND)=2336.770 E(ANGL)=1866.780 | | E(DIHE)=797.425 E(IMPR)=1205.596 E(VDW )=644.289 E(ELEC)=-18810.426 | | E(HARM)=1571.586 E(CDIH)=0.226 E(NOE )=4.560 E(SANI)=23.824 | ------------------------------------------------------------------------------- NBONDS: found 582326 intra-atom interactions NBONDS: found 582467 intra-atom interactions NBONDS: found 582744 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-3503.829 E(kin)=6877.246 temperature=406.410 | | Etotal =-10381.075 grad(E)=33.296 E(BOND)=2363.958 E(ANGL)=1845.434 | | E(DIHE)=817.939 E(IMPR)=1204.278 E(VDW )=689.368 E(ELEC)=-18861.060 | | E(HARM)=1530.848 E(CDIH)=4.466 E(NOE )=3.784 E(SANI)=19.910 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01057 -1.08095 -0.56991 velocity [A/ps] : 0.01245 -0.02253 0.01616 ang. mom. [amu A/ps] : 31763.34038 23455.77345 9970.18193 kin. ener. [Kcal/mol] : 0.62672 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 $CRITICAL set to 1.01603 (real) CNSsolve> if ($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: 5677 atoms have been selected out of 5677 CNSsolve> do (refy=y) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (refz=z) (all) SELRPN: 5677 atoms have been selected out of 5677 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 = $kharm) (not name h* ) SELRPN: 2261 atoms have been selected out of 5677 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01057 -1.08095 -0.56991 velocity [A/ps] : 0.00965 0.01852 -0.01965 ang. mom. [amu A/ps] : -17159.49256 127315.98459-283231.08375 kin. ener. [Kcal/mol] : 0.55768 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01057 -1.08095 -0.56991 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)=-3329.327 E(kin)=8582.596 temperature=507.188 | | Etotal =-11911.924 grad(E)=32.777 E(BOND)=2363.958 E(ANGL)=1845.434 | | E(DIHE)=817.939 E(IMPR)=1204.278 E(VDW )=689.368 E(ELEC)=-18861.060 | | E(HARM)=0.000 E(CDIH)=4.466 E(NOE )=3.784 E(SANI)=19.910 | ------------------------------------------------------------------------------- NBONDS: found 582862 intra-atom interactions NBONDS: found 583088 intra-atom interactions NBONDS: found 583429 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-160.513 E(kin)=8123.281 temperature=480.045 | | Etotal =-8283.794 grad(E)=39.654 E(BOND)=2886.316 E(ANGL)=2439.820 | | E(DIHE)=817.601 E(IMPR)=1218.999 E(VDW )=512.235 E(ELEC)=-18365.336 | | E(HARM)=2176.796 E(CDIH)=2.582 E(NOE )=4.916 E(SANI)=22.277 | ------------------------------------------------------------------------------- NBONDS: found 583810 intra-atom interactions NBONDS: found 583970 intra-atom interactions NBONDS: found 583528 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-66.757 E(kin)=8745.816 temperature=516.833 | | Etotal =-8812.574 grad(E)=37.282 E(BOND)=2930.816 E(ANGL)=2318.747 | | E(DIHE)=807.925 E(IMPR)=1204.137 E(VDW )=713.325 E(ELEC)=-18667.699 | | E(HARM)=1856.024 E(CDIH)=1.005 E(NOE )=6.269 E(SANI)=16.879 | ------------------------------------------------------------------------------- NBONDS: found 583446 intra-atom interactions NBONDS: found 583492 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-206.498 E(kin)=8516.265 temperature=503.268 | | Etotal =-8722.764 grad(E)=38.128 E(BOND)=2935.531 E(ANGL)=2310.440 | | E(DIHE)=818.500 E(IMPR)=1219.987 E(VDW )=669.617 E(ELEC)=-18527.399 | | E(HARM)=1817.901 E(CDIH)=3.097 E(NOE )=8.948 E(SANI)=20.614 | ------------------------------------------------------------------------------- NBONDS: found 583279 intra-atom interactions NBONDS: found 583074 intra-atom interactions NBONDS: found 583103 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-152.646 E(kin)=8489.603 temperature=501.692 | | Etotal =-8642.249 grad(E)=38.479 E(BOND)=2861.528 E(ANGL)=2382.496 | | E(DIHE)=825.757 E(IMPR)=1236.072 E(VDW )=631.157 E(ELEC)=-18428.850 | | E(HARM)=1813.231 E(CDIH)=6.668 E(NOE )=8.241 E(SANI)=21.452 | ------------------------------------------------------------------------------- NBONDS: found 583483 intra-atom interactions NBONDS: found 583455 intra-atom interactions NBONDS: found 583530 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-76.409 E(kin)=8538.874 temperature=504.604 | | Etotal =-8615.283 grad(E)=38.376 E(BOND)=2921.968 E(ANGL)=2394.775 | | E(DIHE)=814.693 E(IMPR)=1208.689 E(VDW )=689.576 E(ELEC)=-18530.937 | | E(HARM)=1858.218 E(CDIH)=3.138 E(NOE )=4.851 E(SANI)=19.746 | ------------------------------------------------------------------------------- NBONDS: found 583575 intra-atom interactions NBONDS: found 583533 intra-atom interactions NBONDS: found 583256 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-131.200 E(kin)=8565.603 temperature=506.184 | | Etotal =-8696.803 grad(E)=37.362 E(BOND)=2922.349 E(ANGL)=2272.609 | | E(DIHE)=812.399 E(IMPR)=1216.181 E(VDW )=671.581 E(ELEC)=-18519.155 | | E(HARM)=1899.173 E(CDIH)=0.832 E(NOE )=7.432 E(SANI)=19.796 | ------------------------------------------------------------------------------- NBONDS: found 583172 intra-atom interactions NBONDS: found 583210 intra-atom interactions NBONDS: found 583134 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-176.545 E(kin)=8367.817 temperature=494.496 | | Etotal =-8544.362 grad(E)=38.758 E(BOND)=2996.173 E(ANGL)=2433.829 | | E(DIHE)=806.086 E(IMPR)=1230.607 E(VDW )=611.138 E(ELEC)=-18528.952 | | E(HARM)=1880.732 E(CDIH)=3.181 E(NOE )=4.914 E(SANI)=17.929 | ------------------------------------------------------------------------------- NBONDS: found 583277 intra-atom interactions NBONDS: found 583425 intra-atom interactions NBONDS: found 583322 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-73.225 E(kin)=8564.105 temperature=506.095 | | Etotal =-8637.331 grad(E)=38.299 E(BOND)=2937.992 E(ANGL)=2414.839 | | E(DIHE)=815.334 E(IMPR)=1234.301 E(VDW )=602.225 E(ELEC)=-18536.587 | | E(HARM)=1861.044 E(CDIH)=4.584 E(NOE )=8.568 E(SANI)=20.370 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : -0.04666 0.00652 -0.04129 ang. mom. [amu A/ps] : -31479.03625 -48757.55899-109357.38541 kin. ener. [Kcal/mol] : 2.66227 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 $CRITICAL set to 1.01219 (real) CNSsolve> if ($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: 5677 atoms have been selected out of 5677 CNSsolve> do (refy=y) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (refz=z) (all) SELRPN: 5677 atoms have been selected out of 5677 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: $timestepheat CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* ------------------------ refinement at high T: --------------------------- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 IGROup> end CNSsolve> do (harm = 0) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : 0.02257 0.02927 -0.00335 ang. mom. [amu A/ps] : 29620.08893 178618.69726 -24687.46153 kin. ener. [Kcal/mol] : 0.93433 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 10447 exclusions and 5857 interactions(1-4) NBONDS: found 583402 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-1231.136 E(kin)=8451.904 temperature=499.465 | | Etotal =-9683.040 grad(E)=37.837 E(BOND)=2937.992 E(ANGL)=2414.839 | | E(DIHE)=1630.669 E(IMPR)=1234.301 E(VDW )=602.225 E(ELEC)=-18536.587 | | E(HARM)=0.000 E(CDIH)=4.584 E(NOE )=8.568 E(SANI)=20.370 | ------------------------------------------------------------------------------- NBONDS: found 583670 intra-atom interactions NBONDS: found 583903 intra-atom interactions NBONDS: found 584520 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-984.117 E(kin)=8561.929 temperature=505.967 | | Etotal =-9546.046 grad(E)=38.007 E(BOND)=2794.760 E(ANGL)=2480.717 | | E(DIHE)=1546.370 E(IMPR)=1259.546 E(VDW )=636.217 E(ELEC)=-18299.248 | | E(HARM)=0.000 E(CDIH)=8.913 E(NOE )=4.437 E(SANI)=22.242 | ------------------------------------------------------------------------------- NBONDS: found 585407 intra-atom interactions NBONDS: found 586398 intra-atom interactions NBONDS: found 587159 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-1457.232 E(kin)=8536.474 temperature=504.462 | | Etotal =-9993.707 grad(E)=35.818 E(BOND)=2873.690 E(ANGL)=2229.426 | | E(DIHE)=1510.883 E(IMPR)=1260.120 E(VDW )=320.560 E(ELEC)=-18237.463 | | E(HARM)=0.000 E(CDIH)=7.882 E(NOE )=12.860 E(SANI)=28.337 | ------------------------------------------------------------------------------- NBONDS: found 588121 intra-atom interactions NBONDS: found 589408 intra-atom interactions NBONDS: found 590706 intra-atom interactions NBONDS: found 591990 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-1702.321 E(kin)=8317.689 temperature=491.533 | | Etotal =-10020.010 grad(E)=37.481 E(BOND)=2822.544 E(ANGL)=2550.265 | | E(DIHE)=1486.321 E(IMPR)=1267.922 E(VDW )=425.638 E(ELEC)=-18617.060 | | E(HARM)=0.000 E(CDIH)=5.148 E(NOE )=17.941 E(SANI)=21.272 | ------------------------------------------------------------------------------- NBONDS: found 593454 intra-atom interactions NBONDS: found 594870 intra-atom interactions NBONDS: found 596175 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-2055.572 E(kin)=8583.475 temperature=507.240 | | Etotal =-10639.047 grad(E)=35.969 E(BOND)=2730.532 E(ANGL)=2366.617 | | E(DIHE)=1492.009 E(IMPR)=1244.727 E(VDW )=551.387 E(ELEC)=-19067.932 | | E(HARM)=0.000 E(CDIH)=4.330 E(NOE )=24.512 E(SANI)=14.771 | ------------------------------------------------------------------------------- NBONDS: found 597644 intra-atom interactions NBONDS: found 599443 intra-atom interactions NBONDS: found 601249 intra-atom interactions NBONDS: found 603589 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-2232.325 E(kin)=8520.379 temperature=503.511 | | Etotal =-10752.705 grad(E)=35.954 E(BOND)=2785.795 E(ANGL)=2326.978 | | E(DIHE)=1509.460 E(IMPR)=1242.373 E(VDW )=531.632 E(ELEC)=-19192.096 | | E(HARM)=0.000 E(CDIH)=7.778 E(NOE )=14.791 E(SANI)=20.584 | ------------------------------------------------------------------------------- NBONDS: found 605667 intra-atom interactions NBONDS: found 607906 intra-atom interactions NBONDS: found 610423 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-2381.977 E(kin)=8406.740 temperature=496.796 | | Etotal =-10788.717 grad(E)=36.171 E(BOND)=2733.420 E(ANGL)=2455.115 | | E(DIHE)=1517.863 E(IMPR)=1252.625 E(VDW )=514.032 E(ELEC)=-19330.019 | | E(HARM)=0.000 E(CDIH)=7.818 E(NOE )=34.364 E(SANI)=26.065 | ------------------------------------------------------------------------------- NBONDS: found 612571 intra-atom interactions NBONDS: found 615080 intra-atom interactions NBONDS: found 617761 intra-atom interactions NBONDS: found 620364 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-2420.233 E(kin)=8579.465 temperature=507.003 | | Etotal =-10999.698 grad(E)=35.604 E(BOND)=2589.693 E(ANGL)=2411.433 | | E(DIHE)=1502.285 E(IMPR)=1272.689 E(VDW )=454.964 E(ELEC)=-19294.304 | | E(HARM)=0.000 E(CDIH)=3.762 E(NOE )=35.355 E(SANI)=24.425 | ------------------------------------------------------------------------------- NBONDS: found 622845 intra-atom interactions NBONDS: found 625443 intra-atom interactions NBONDS: found 628183 intra-atom interactions -------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=-2642.959 E(kin)=8536.568 temperature=504.468 | | Etotal =-11179.527 grad(E)=35.406 E(BOND)=2602.550 E(ANGL)=2354.137 | | E(DIHE)=1482.860 E(IMPR)=1281.202 E(VDW )=488.404 E(ELEC)=-19436.596 | | E(HARM)=0.000 E(CDIH)=4.597 E(NOE )=20.001 E(SANI)=23.318 | ------------------------------------------------------------------------------- NBONDS: found 631301 intra-atom interactions NBONDS: found 634470 intra-atom interactions NBONDS: found 637349 intra-atom interactions -------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=-2785.205 E(kin)=8415.999 temperature=497.343 | | Etotal =-11201.204 grad(E)=35.929 E(BOND)=2659.348 E(ANGL)=2371.696 | | E(DIHE)=1502.274 E(IMPR)=1261.559 E(VDW )=496.429 E(ELEC)=-19551.959 | | E(HARM)=0.000 E(CDIH)=3.411 E(NOE )=31.343 E(SANI)=24.695 | ------------------------------------------------------------------------------- NBONDS: found 640482 intra-atom interactions NBONDS: found 643888 intra-atom interactions NBONDS: found 646713 intra-atom interactions -------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=-2897.150 E(kin)=8566.009 temperature=506.208 | | Etotal =-11463.160 grad(E)=35.357 E(BOND)=2609.617 E(ANGL)=2285.490 | | E(DIHE)=1503.625 E(IMPR)=1267.904 E(VDW )=598.414 E(ELEC)=-19779.549 | | E(HARM)=0.000 E(CDIH)=5.479 E(NOE )=15.291 E(SANI)=30.569 | ------------------------------------------------------------------------------- NBONDS: found 650084 intra-atom interactions NBONDS: found 653261 intra-atom interactions NBONDS: found 656779 intra-atom interactions -------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=-2979.010 E(kin)=8562.688 temperature=506.011 | | Etotal =-11541.698 grad(E)=35.201 E(BOND)=2667.789 E(ANGL)=2273.775 | | E(DIHE)=1511.554 E(IMPR)=1281.023 E(VDW )=605.228 E(ELEC)=-19934.609 | | E(HARM)=0.000 E(CDIH)=2.548 E(NOE )=24.544 E(SANI)=26.450 | ------------------------------------------------------------------------------- NBONDS: found 660383 intra-atom interactions NBONDS: found 663605 intra-atom interactions NBONDS: found 666695 intra-atom interactions -------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=-3105.547 E(kin)=8464.011 temperature=500.180 | | Etotal =-11569.557 grad(E)=35.130 E(BOND)=2599.593 E(ANGL)=2399.036 | | E(DIHE)=1519.721 E(IMPR)=1267.601 E(VDW )=478.272 E(ELEC)=-19874.522 | | E(HARM)=0.000 E(CDIH)=4.080 E(NOE )=14.261 E(SANI)=22.401 | ------------------------------------------------------------------------------- NBONDS: found 669498 intra-atom interactions NBONDS: found 672430 intra-atom interactions NBONDS: found 675375 intra-atom interactions NBONDS: found 677709 intra-atom interactions -------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=-3187.419 E(kin)=8446.422 temperature=499.141 | | Etotal =-11633.841 grad(E)=35.095 E(BOND)=2611.245 E(ANGL)=2377.676 | | E(DIHE)=1510.700 E(IMPR)=1277.627 E(VDW )=601.417 E(ELEC)=-20067.869 | | E(HARM)=0.000 E(CDIH)=2.296 E(NOE )=31.658 E(SANI)=21.409 | ------------------------------------------------------------------------------- NBONDS: found 680381 intra-atom interactions NBONDS: found 682937 intra-atom interactions NBONDS: found 685812 intra-atom interactions NBONDS: found 688548 intra-atom interactions -------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=-3387.634 E(kin)=8463.668 temperature=500.160 | | Etotal =-11851.302 grad(E)=34.960 E(BOND)=2555.256 E(ANGL)=2360.571 | | E(DIHE)=1491.121 E(IMPR)=1290.996 E(VDW )=550.141 E(ELEC)=-20159.541 | | E(HARM)=0.000 E(CDIH)=11.138 E(NOE )=24.709 E(SANI)=24.306 | ------------------------------------------------------------------------------- NBONDS: found 691787 intra-atom interactions NBONDS: found 694763 intra-atom interactions -------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=-3411.928 E(kin)=8460.594 temperature=499.978 | | Etotal =-11872.522 grad(E)=34.885 E(BOND)=2590.468 E(ANGL)=2332.678 | | E(DIHE)=1513.370 E(IMPR)=1263.809 E(VDW )=499.952 E(ELEC)=-20127.790 | | E(HARM)=0.000 E(CDIH)=8.113 E(NOE )=20.169 E(SANI)=26.708 | ------------------------------------------------------------------------------- NBONDS: found 697009 intra-atom interactions NBONDS: found 699042 intra-atom interactions NBONDS: found 701341 intra-atom interactions NBONDS: found 703712 intra-atom interactions -------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=-3372.034 E(kin)=8450.063 temperature=499.356 | | Etotal =-11822.097 grad(E)=35.141 E(BOND)=2589.385 E(ANGL)=2335.978 | | E(DIHE)=1493.453 E(IMPR)=1276.893 E(VDW )=379.675 E(ELEC)=-19957.079 | | E(HARM)=0.000 E(CDIH)=7.382 E(NOE )=28.251 E(SANI)=23.966 | ------------------------------------------------------------------------------- NBONDS: found 705944 intra-atom interactions NBONDS: found 708230 intra-atom interactions NBONDS: found 711035 intra-atom interactions -------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=-3343.564 E(kin)=8417.141 temperature=497.410 | | Etotal =-11760.705 grad(E)=35.141 E(BOND)=2629.015 E(ANGL)=2374.509 | | E(DIHE)=1473.305 E(IMPR)=1276.250 E(VDW )=476.258 E(ELEC)=-20047.432 | | E(HARM)=0.000 E(CDIH)=7.482 E(NOE )=23.684 E(SANI)=26.224 | ------------------------------------------------------------------------------- NBONDS: found 713192 intra-atom interactions NBONDS: found 715063 intra-atom interactions NBONDS: found 717134 intra-atom interactions -------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=-3551.456 E(kin)=8443.828 temperature=498.987 | | Etotal =-11995.284 grad(E)=34.873 E(BOND)=2618.198 E(ANGL)=2318.417 | | E(DIHE)=1471.328 E(IMPR)=1276.455 E(VDW )=444.874 E(ELEC)=-20183.480 | | E(HARM)=0.000 E(CDIH)=7.623 E(NOE )=30.022 E(SANI)=21.279 | ------------------------------------------------------------------------------- NBONDS: found 718777 intra-atom interactions NBONDS: found 720599 intra-atom interactions NBONDS: found 721932 intra-atom interactions -------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=-3623.797 E(kin)=8467.456 temperature=500.384 | | Etotal =-12091.253 grad(E)=34.652 E(BOND)=2552.063 E(ANGL)=2386.041 | | E(DIHE)=1455.773 E(IMPR)=1264.169 E(VDW )=391.034 E(ELEC)=-20193.348 | | E(HARM)=0.000 E(CDIH)=4.901 E(NOE )=20.568 E(SANI)=27.546 | ------------------------------------------------------------------------------- NBONDS: found 723515 intra-atom interactions NBONDS: found 724780 intra-atom interactions NBONDS: found 725987 intra-atom interactions -------------------- step= 1000 at 4.00000 ps ------------------------ | E(kin)+E(total)=-3564.282 E(kin)=8430.596 temperature=498.205 | | Etotal =-11994.877 grad(E)=34.899 E(BOND)=2530.309 E(ANGL)=2343.352 | | E(DIHE)=1468.358 E(IMPR)=1280.139 E(VDW )=332.947 E(ELEC)=-19998.319 | | E(HARM)=0.000 E(CDIH)=6.085 E(NOE )=18.354 E(SANI)=23.899 | ------------------------------------------------------------------------------- NBONDS: found 727296 intra-atom interactions NBONDS: found 728328 intra-atom interactions NBONDS: found 729345 intra-atom interactions -------------------- step= 1050 at 4.20000 ps ------------------------ | E(kin)+E(total)=-3584.964 E(kin)=8449.632 temperature=499.330 | | Etotal =-12034.596 grad(E)=34.802 E(BOND)=2562.539 E(ANGL)=2352.357 | | E(DIHE)=1485.609 E(IMPR)=1279.026 E(VDW )=315.250 E(ELEC)=-20080.071 | | E(HARM)=0.000 E(CDIH)=9.710 E(NOE )=15.772 E(SANI)=25.211 | ------------------------------------------------------------------------------- NBONDS: found 730672 intra-atom interactions NBONDS: found 731601 intra-atom interactions NBONDS: found 732770 intra-atom interactions -------------------- step= 1100 at 4.40000 ps ------------------------ | E(kin)+E(total)=-3652.305 E(kin)=8482.039 temperature=501.246 | | Etotal =-12134.344 grad(E)=34.590 E(BOND)=2557.777 E(ANGL)=2255.594 | | E(DIHE)=1480.538 E(IMPR)=1285.831 E(VDW )=388.334 E(ELEC)=-20148.015 | | E(HARM)=0.000 E(CDIH)=7.764 E(NOE )=14.979 E(SANI)=22.854 | ------------------------------------------------------------------------------- NBONDS: found 733802 intra-atom interactions NBONDS: found 735040 intra-atom interactions NBONDS: found 735671 intra-atom interactions -------------------- step= 1150 at 4.60000 ps ------------------------ | E(kin)+E(total)=-3659.478 E(kin)=8360.513 temperature=494.064 | | Etotal =-12019.991 grad(E)=34.700 E(BOND)=2575.889 E(ANGL)=2389.775 | | E(DIHE)=1457.704 E(IMPR)=1269.360 E(VDW )=386.237 E(ELEC)=-20163.158 | | E(HARM)=0.000 E(CDIH)=9.695 E(NOE )=30.281 E(SANI)=24.226 | ------------------------------------------------------------------------------- NBONDS: found 736466 intra-atom interactions NBONDS: found 737047 intra-atom interactions NBONDS: found 737848 intra-atom interactions NBONDS: found 738203 intra-atom interactions -------------------- step= 1200 at 4.80000 ps ------------------------ | E(kin)+E(total)=-3671.818 E(kin)=8424.744 temperature=497.860 | | Etotal =-12096.561 grad(E)=34.253 E(BOND)=2470.898 E(ANGL)=2400.423 | | E(DIHE)=1481.523 E(IMPR)=1265.569 E(VDW )=403.161 E(ELEC)=-20182.305 | | E(HARM)=0.000 E(CDIH)=6.389 E(NOE )=25.521 E(SANI)=32.261 | ------------------------------------------------------------------------------- NBONDS: found 739081 intra-atom interactions NBONDS: found 739520 intra-atom interactions NBONDS: found 740264 intra-atom interactions -------------------- step= 1250 at 5.00000 ps ------------------------ | E(kin)+E(total)=-3674.963 E(kin)=8417.861 temperature=497.453 | | Etotal =-12092.823 grad(E)=34.750 E(BOND)=2549.044 E(ANGL)=2241.097 | | E(DIHE)=1498.424 E(IMPR)=1261.272 E(VDW )=331.048 E(ELEC)=-20038.528 | | E(HARM)=0.000 E(CDIH)=4.265 E(NOE )=34.991 E(SANI)=25.563 | ------------------------------------------------------------------------------- NBONDS: found 740578 intra-atom interactions NBONDS: found 741029 intra-atom interactions NBONDS: found 741412 intra-atom interactions -------------------- step= 1300 at 5.20000 ps ------------------------ | E(kin)+E(total)=-3658.887 E(kin)=8518.688 temperature=503.411 | | Etotal =-12177.575 grad(E)=34.541 E(BOND)=2495.879 E(ANGL)=2283.161 | | E(DIHE)=1486.040 E(IMPR)=1262.267 E(VDW )=272.620 E(ELEC)=-20033.519 | | E(HARM)=0.000 E(CDIH)=8.951 E(NOE )=24.252 E(SANI)=22.774 | ------------------------------------------------------------------------------- NBONDS: found 741670 intra-atom interactions NBONDS: found 741947 intra-atom interactions NBONDS: found 742214 intra-atom interactions -------------------- step= 1350 at 5.40000 ps ------------------------ | E(kin)+E(total)=-3723.893 E(kin)=8495.692 temperature=502.052 | | Etotal =-12219.585 grad(E)=34.319 E(BOND)=2496.894 E(ANGL)=2312.870 | | E(DIHE)=1483.732 E(IMPR)=1261.381 E(VDW )=284.231 E(ELEC)=-20096.097 | | E(HARM)=0.000 E(CDIH)=5.028 E(NOE )=9.003 E(SANI)=23.373 | ------------------------------------------------------------------------------- NBONDS: found 742280 intra-atom interactions NBONDS: found 742298 intra-atom interactions NBONDS: found 742787 intra-atom interactions -------------------- step= 1400 at 5.60000 ps ------------------------ | E(kin)+E(total)=-3619.548 E(kin)=8387.028 temperature=495.631 | | Etotal =-12006.577 grad(E)=34.936 E(BOND)=2560.814 E(ANGL)=2388.445 | | E(DIHE)=1472.720 E(IMPR)=1284.810 E(VDW )=207.134 E(ELEC)=-19979.339 | | E(HARM)=0.000 E(CDIH)=7.081 E(NOE )=26.561 E(SANI)=25.198 | ------------------------------------------------------------------------------- NBONDS: found 742957 intra-atom interactions NBONDS: found 743214 intra-atom interactions NBONDS: found 743171 intra-atom interactions -------------------- step= 1450 at 5.80000 ps ------------------------ | E(kin)+E(total)=-3659.225 E(kin)=8410.328 temperature=497.008 | | Etotal =-12069.553 grad(E)=34.621 E(BOND)=2582.394 E(ANGL)=2279.546 | | E(DIHE)=1488.860 E(IMPR)=1271.364 E(VDW )=212.990 E(ELEC)=-19966.922 | | E(HARM)=0.000 E(CDIH)=5.805 E(NOE )=30.997 E(SANI)=25.413 | ------------------------------------------------------------------------------- NBONDS: found 742709 intra-atom interactions NBONDS: found 742343 intra-atom interactions NBONDS: found 742002 intra-atom interactions NBONDS: found 741596 intra-atom interactions -------------------- step= 1500 at 6.00000 ps ------------------------ | E(kin)+E(total)=-3587.748 E(kin)=8524.674 temperature=503.765 | | Etotal =-12112.422 grad(E)=34.512 E(BOND)=2569.711 E(ANGL)=2295.814 | | E(DIHE)=1467.923 E(IMPR)=1257.426 E(VDW )=262.806 E(ELEC)=-20020.597 | | E(HARM)=0.000 E(CDIH)=6.562 E(NOE )=20.986 E(SANI)=26.946 | ------------------------------------------------------------------------------- NBONDS: found 741675 intra-atom interactions NBONDS: found 741426 intra-atom interactions NBONDS: found 741176 intra-atom interactions -------------------- step= 1550 at 6.20000 ps ------------------------ | E(kin)+E(total)=-3577.342 E(kin)=8379.276 temperature=495.173 | | Etotal =-11956.617 grad(E)=34.870 E(BOND)=2592.944 E(ANGL)=2321.980 | | E(DIHE)=1469.751 E(IMPR)=1256.386 E(VDW )=236.903 E(ELEC)=-19885.683 | | E(HARM)=0.000 E(CDIH)=2.605 E(NOE )=23.046 E(SANI)=25.450 | ------------------------------------------------------------------------------- NBONDS: found 740680 intra-atom interactions NBONDS: found 740402 intra-atom interactions NBONDS: found 740172 intra-atom interactions -------------------- step= 1600 at 6.40000 ps ------------------------ | E(kin)+E(total)=-3606.147 E(kin)=8437.287 temperature=498.601 | | Etotal =-12043.434 grad(E)=34.736 E(BOND)=2593.528 E(ANGL)=2320.589 | | E(DIHE)=1504.753 E(IMPR)=1244.067 E(VDW )=237.049 E(ELEC)=-20001.256 | | E(HARM)=0.000 E(CDIH)=4.811 E(NOE )=22.723 E(SANI)=30.302 | ------------------------------------------------------------------------------- NBONDS: found 739670 intra-atom interactions NBONDS: found 739499 intra-atom interactions NBONDS: found 739161 intra-atom interactions -------------------- step= 1650 at 6.60000 ps ------------------------ | E(kin)+E(total)=-3542.927 E(kin)=8532.802 temperature=504.245 | | Etotal =-12075.730 grad(E)=34.355 E(BOND)=2523.219 E(ANGL)=2278.333 | | E(DIHE)=1492.585 E(IMPR)=1267.426 E(VDW )=189.439 E(ELEC)=-19876.814 | | E(HARM)=0.000 E(CDIH)=2.616 E(NOE )=22.612 E(SANI)=24.855 | ------------------------------------------------------------------------------- NBONDS: found 738856 intra-atom interactions NBONDS: found 738776 intra-atom interactions NBONDS: found 738686 intra-atom interactions -------------------- step= 1700 at 6.80000 ps ------------------------ | E(kin)+E(total)=-3586.380 E(kin)=8472.488 temperature=500.681 | | Etotal =-12058.868 grad(E)=34.830 E(BOND)=2516.248 E(ANGL)=2324.532 | | E(DIHE)=1483.680 E(IMPR)=1270.283 E(VDW )=99.049 E(ELEC)=-19803.446 | | E(HARM)=0.000 E(CDIH)=8.579 E(NOE )=19.675 E(SANI)=22.532 | ------------------------------------------------------------------------------- NBONDS: found 738834 intra-atom interactions NBONDS: found 738518 intra-atom interactions NBONDS: found 738486 intra-atom interactions -------------------- step= 1750 at 7.00000 ps ------------------------ | E(kin)+E(total)=-3610.483 E(kin)=8513.137 temperature=503.083 | | Etotal =-12123.620 grad(E)=34.579 E(BOND)=2521.290 E(ANGL)=2255.579 | | E(DIHE)=1467.501 E(IMPR)=1254.692 E(VDW )=158.744 E(ELEC)=-19835.134 | | E(HARM)=0.000 E(CDIH)=8.757 E(NOE )=21.413 E(SANI)=23.538 | ------------------------------------------------------------------------------- NBONDS: found 738488 intra-atom interactions NBONDS: found 738454 intra-atom interactions NBONDS: found 738566 intra-atom interactions NBONDS: found 738735 intra-atom interactions -------------------- step= 1800 at 7.20000 ps ------------------------ | E(kin)+E(total)=-3779.352 E(kin)=8444.758 temperature=499.042 | | Etotal =-12224.110 grad(E)=34.344 E(BOND)=2493.227 E(ANGL)=2326.459 | | E(DIHE)=1460.869 E(IMPR)=1273.305 E(VDW )=231.672 E(ELEC)=-20046.921 | | E(HARM)=0.000 E(CDIH)=6.018 E(NOE )=12.366 E(SANI)=18.896 | ------------------------------------------------------------------------------- NBONDS: found 738697 intra-atom interactions NBONDS: found 738999 intra-atom interactions NBONDS: found 739027 intra-atom interactions -------------------- step= 1850 at 7.40000 ps ------------------------ | E(kin)+E(total)=-3637.107 E(kin)=8489.296 temperature=501.674 | | Etotal =-12126.402 grad(E)=34.496 E(BOND)=2554.162 E(ANGL)=2287.190 | | E(DIHE)=1465.623 E(IMPR)=1254.902 E(VDW )=235.885 E(ELEC)=-19969.235 | | E(HARM)=0.000 E(CDIH)=5.169 E(NOE )=11.249 E(SANI)=28.653 | ------------------------------------------------------------------------------- NBONDS: found 738940 intra-atom interactions NBONDS: found 738970 intra-atom interactions NBONDS: found 738933 intra-atom interactions -------------------- step= 1900 at 7.60000 ps ------------------------ | E(kin)+E(total)=-3655.917 E(kin)=8590.687 temperature=507.666 | | Etotal =-12246.605 grad(E)=34.624 E(BOND)=2531.112 E(ANGL)=2240.145 | | E(DIHE)=1452.410 E(IMPR)=1257.584 E(VDW )=219.633 E(ELEC)=-19991.135 | | E(HARM)=0.000 E(CDIH)=0.783 E(NOE )=13.266 E(SANI)=29.596 | ------------------------------------------------------------------------------- NBONDS: found 738864 intra-atom interactions NBONDS: found 738867 intra-atom interactions NBONDS: found 738733 intra-atom interactions -------------------- step= 1950 at 7.80000 ps ------------------------ | E(kin)+E(total)=-3640.299 E(kin)=8433.633 temperature=498.385 | | Etotal =-12073.932 grad(E)=34.702 E(BOND)=2481.342 E(ANGL)=2390.964 | | E(DIHE)=1441.290 E(IMPR)=1263.891 E(VDW )=140.924 E(ELEC)=-19849.436 | | E(HARM)=0.000 E(CDIH)=10.019 E(NOE )=25.478 E(SANI)=21.597 | ------------------------------------------------------------------------------- NBONDS: found 738808 intra-atom interactions NBONDS: found 738962 intra-atom interactions NBONDS: found 738946 intra-atom interactions ----------------- final step= 2000 at 8.00000 ps --------------------- | E(kin)+E(total)=-3650.079 E(kin)=8462.040 temperature=500.064 | | Etotal =-12112.120 grad(E)=34.557 E(BOND)=2465.362 E(ANGL)=2352.419 | | E(DIHE)=1469.908 E(IMPR)=1263.609 E(VDW )=172.175 E(ELEC)=-19898.745 | | E(HARM)=0.000 E(CDIH)=5.114 E(NOE )=30.742 E(SANI)=27.296 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : -0.01804 0.02870 -0.02493 ang. mom. [amu A/ps] : 293898.32099 218492.46366 -20098.15121 kin. ener. [Kcal/mol] : 1.20129 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 10447 exclusions and 5857 interactions(1-4) NBONDS: found 739017 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-1907.510 E(kin)=8482.702 temperature=501.285 | | Etotal =-10390.213 grad(E)=35.113 E(BOND)=2465.362 E(ANGL)=2703.157 | | E(DIHE)=2204.862 E(IMPR)=1895.414 E(VDW )=172.175 E(ELEC)=-19898.745 | | E(HARM)=0.000 E(CDIH)=5.114 E(NOE )=30.742 E(SANI)=31.706 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-2018.662 E(kin)=8712.178 temperature=514.846 | | Etotal =-10730.840 grad(E)=33.941 E(BOND)=2541.942 E(ANGL)=2323.613 | | E(DIHE)=2196.693 E(IMPR)=1851.570 E(VDW )=148.497 E(ELEC)=-19850.642 | | E(HARM)=0.000 E(CDIH)=4.481 E(NOE )=17.908 E(SANI)=35.098 | ------------------------------------------------------------------------------- NBONDS: found 738823 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2083.587 E(kin)=8466.291 temperature=500.315 | | Etotal =-10549.878 grad(E)=35.257 E(BOND)=2468.596 E(ANGL)=2522.796 | | E(DIHE)=2163.470 E(IMPR)=1819.708 E(VDW )=126.830 E(ELEC)=-19709.847 | | E(HARM)=0.000 E(CDIH)=4.800 E(NOE )=23.325 E(SANI)=30.443 | ------------------------------------------------------------------------------- NBONDS: found 738729 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2175.339 E(kin)=8578.803 temperature=506.964 | | Etotal =-10754.142 grad(E)=34.430 E(BOND)=2586.774 E(ANGL)=2334.005 | | E(DIHE)=2114.873 E(IMPR)=1841.024 E(VDW )=173.577 E(ELEC)=-19854.945 | | E(HARM)=0.000 E(CDIH)=4.709 E(NOE )=18.594 E(SANI)=27.248 | ------------------------------------------------------------------------------- NBONDS: found 738698 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2247.650 E(kin)=8526.520 temperature=503.874 | | Etotal =-10774.170 grad(E)=34.248 E(BOND)=2447.228 E(ANGL)=2453.629 | | E(DIHE)=2106.872 E(IMPR)=1819.804 E(VDW )=184.746 E(ELEC)=-19836.311 | | E(HARM)=0.000 E(CDIH)=7.033 E(NOE )=20.490 E(SANI)=22.340 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2266.058 E(kin)=8364.518 temperature=494.301 | | Etotal =-10630.577 grad(E)=35.102 E(BOND)=2597.896 E(ANGL)=2390.385 | | E(DIHE)=2117.374 E(IMPR)=1789.157 E(VDW )=212.370 E(ELEC)=-19784.786 | | E(HARM)=0.000 E(CDIH)=2.244 E(NOE )=21.068 E(SANI)=23.716 | ------------------------------------------------------------------------------- NBONDS: found 738726 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2247.319 E(kin)=8557.059 temperature=505.679 | | Etotal =-10804.378 grad(E)=33.729 E(BOND)=2416.657 E(ANGL)=2276.161 | | E(DIHE)=2099.259 E(IMPR)=1820.111 E(VDW )=179.935 E(ELEC)=-19648.294 | | E(HARM)=0.000 E(CDIH)=2.180 E(NOE )=20.695 E(SANI)=28.918 | ------------------------------------------------------------------------------- NBONDS: found 738319 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2256.397 E(kin)=8390.375 temperature=495.829 | | Etotal =-10646.772 grad(E)=35.206 E(BOND)=2584.188 E(ANGL)=2362.214 | | E(DIHE)=2087.405 E(IMPR)=1817.849 E(VDW )=78.985 E(ELEC)=-19624.135 | | E(HARM)=0.000 E(CDIH)=3.869 E(NOE )=17.161 E(SANI)=25.693 | ------------------------------------------------------------------------------- NBONDS: found 738001 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2275.732 E(kin)=8371.315 temperature=494.702 | | Etotal =-10647.048 grad(E)=34.517 E(BOND)=2473.132 E(ANGL)=2496.949 | | E(DIHE)=2092.642 E(IMPR)=1790.218 E(VDW )=93.087 E(ELEC)=-19642.609 | | E(HARM)=0.000 E(CDIH)=7.290 E(NOE )=18.499 E(SANI)=23.744 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 0.989405 (real) CNSsolve> if ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : 0.02260 0.01874 0.01382 ang. mom. [amu A/ps] : 52692.06382 179453.92152-100880.49008 kin. ener. [Kcal/mol] : 0.71421 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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)=-1348.863 E(kin)=8019.578 temperature=473.916 | | Etotal =-9368.441 grad(E)=35.167 E(BOND)=2473.132 E(ANGL)=2876.610 | | E(DIHE)=2092.642 E(IMPR)=2685.327 E(VDW )=93.087 E(ELEC)=-19642.609 | | E(HARM)=0.000 E(CDIH)=7.290 E(NOE )=18.499 E(SANI)=27.581 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-1622.881 E(kin)=8436.284 temperature=498.542 | | Etotal =-10059.165 grad(E)=33.845 E(BOND)=2486.315 E(ANGL)=2299.125 | | E(DIHE)=2104.113 E(IMPR)=2637.688 E(VDW )=51.871 E(ELEC)=-19688.961 | | E(HARM)=0.000 E(CDIH)=0.694 E(NOE )=17.518 E(SANI)=32.473 | ------------------------------------------------------------------------------- NBONDS: found 737941 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-1820.520 E(kin)=8116.847 temperature=479.665 | | Etotal =-9937.367 grad(E)=34.809 E(BOND)=2396.751 E(ANGL)=2489.893 | | E(DIHE)=2116.460 E(IMPR)=2588.310 E(VDW )=141.169 E(ELEC)=-19723.227 | | E(HARM)=0.000 E(CDIH)=6.796 E(NOE )=18.836 E(SANI)=27.646 | ------------------------------------------------------------------------------- NBONDS: found 737773 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1921.540 E(kin)=8167.707 temperature=482.670 | | Etotal =-10089.247 grad(E)=33.839 E(BOND)=2423.169 E(ANGL)=2367.240 | | E(DIHE)=2102.263 E(IMPR)=2627.049 E(VDW )=133.649 E(ELEC)=-19792.553 | | E(HARM)=0.000 E(CDIH)=3.312 E(NOE )=17.820 E(SANI)=28.803 | ------------------------------------------------------------------------------- NBONDS: found 737892 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1985.891 E(kin)=8185.611 temperature=483.728 | | Etotal =-10171.501 grad(E)=33.875 E(BOND)=2381.320 E(ANGL)=2397.864 | | E(DIHE)=2089.089 E(IMPR)=2615.496 E(VDW )=121.515 E(ELEC)=-19831.521 | | E(HARM)=0.000 E(CDIH)=4.627 E(NOE )=20.476 E(SANI)=29.633 | ------------------------------------------------------------------------------- NBONDS: found 737780 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2113.333 E(kin)=8175.706 temperature=483.143 | | Etotal =-10289.039 grad(E)=34.243 E(BOND)=2377.772 E(ANGL)=2435.330 | | E(DIHE)=2099.423 E(IMPR)=2597.947 E(VDW )=143.114 E(ELEC)=-19997.918 | | E(HARM)=0.000 E(CDIH)=0.720 E(NOE )=20.300 E(SANI)=34.272 | ------------------------------------------------------------------------------- NBONDS: found 738018 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2192.015 E(kin)=8142.779 temperature=481.197 | | Etotal =-10334.793 grad(E)=33.296 E(BOND)=2386.780 E(ANGL)=2417.491 | | E(DIHE)=2115.893 E(IMPR)=2618.094 E(VDW )=202.285 E(ELEC)=-20122.581 | | E(HARM)=0.000 E(CDIH)=1.992 E(NOE )=15.318 E(SANI)=29.934 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2240.375 E(kin)=8090.059 temperature=478.082 | | Etotal =-10330.434 grad(E)=33.992 E(BOND)=2448.427 E(ANGL)=2404.848 | | E(DIHE)=2143.184 E(IMPR)=2630.776 E(VDW )=181.572 E(ELEC)=-20187.567 | | E(HARM)=0.000 E(CDIH)=4.935 E(NOE )=16.994 E(SANI)=26.396 | ------------------------------------------------------------------------------- NBONDS: found 737850 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2318.290 E(kin)=8003.277 temperature=472.953 | | Etotal =-10321.567 grad(E)=33.957 E(BOND)=2442.487 E(ANGL)=2399.639 | | E(DIHE)=2135.957 E(IMPR)=2612.312 E(VDW )=190.108 E(ELEC)=-20143.034 | | E(HARM)=0.000 E(CDIH)=4.292 E(NOE )=15.419 E(SANI)=21.253 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 0.995691 (real) CNSsolve> if ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : -0.01622 -0.01760 0.06898 ang. mom. [amu A/ps] : -26098.75133 -91624.48850-106223.99768 kin. ener. [Kcal/mol] : 3.61694 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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)=-1076.320 E(kin)=7568.605 temperature=447.266 | | Etotal =-8644.925 grad(E)=34.699 E(BOND)=2442.487 E(ANGL)=2766.691 | | E(DIHE)=2135.957 E(IMPR)=3918.469 E(VDW )=190.108 E(ELEC)=-20143.034 | | E(HARM)=0.000 E(CDIH)=4.292 E(NOE )=15.419 E(SANI)=24.687 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-1285.388 E(kin)=7894.937 temperature=466.551 | | Etotal =-9180.325 grad(E)=33.333 E(BOND)=2374.232 E(ANGL)=2471.000 | | E(DIHE)=2148.904 E(IMPR)=3738.398 E(VDW )=147.569 E(ELEC)=-20104.074 | | E(HARM)=0.000 E(CDIH)=2.377 E(NOE )=12.568 E(SANI)=28.702 | ------------------------------------------------------------------------------- NBONDS: found 738070 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-1456.827 E(kin)=7696.622 temperature=454.831 | | Etotal =-9153.449 grad(E)=34.025 E(BOND)=2389.431 E(ANGL)=2514.886 | | E(DIHE)=2143.903 E(IMPR)=3727.076 E(VDW )=162.506 E(ELEC)=-20140.448 | | E(HARM)=0.000 E(CDIH)=5.020 E(NOE )=12.005 E(SANI)=32.171 | ------------------------------------------------------------------------------- NBONDS: found 738148 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1611.745 E(kin)=7729.013 temperature=456.746 | | Etotal =-9340.758 grad(E)=33.699 E(BOND)=2356.288 E(ANGL)=2364.675 | | E(DIHE)=2113.425 E(IMPR)=3800.870 E(VDW )=133.547 E(ELEC)=-20154.612 | | E(HARM)=0.000 E(CDIH)=1.554 E(NOE )=15.136 E(SANI)=28.359 | ------------------------------------------------------------------------------- NBONDS: found 738610 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1675.637 E(kin)=7666.223 temperature=453.035 | | Etotal =-9341.860 grad(E)=33.009 E(BOND)=2356.108 E(ANGL)=2524.473 | | E(DIHE)=2116.690 E(IMPR)=3665.218 E(VDW )=151.403 E(ELEC)=-20202.382 | | E(HARM)=0.000 E(CDIH)=5.202 E(NOE )=15.779 E(SANI)=25.649 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-1776.008 E(kin)=7712.366 temperature=455.762 | | Etotal =-9488.375 grad(E)=33.460 E(BOND)=2334.831 E(ANGL)=2403.489 | | E(DIHE)=2114.826 E(IMPR)=3729.334 E(VDW )=108.841 E(ELEC)=-20227.133 | | E(HARM)=0.000 E(CDIH)=4.661 E(NOE )=18.076 E(SANI)=24.700 | ------------------------------------------------------------------------------- NBONDS: found 738869 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-1850.781 E(kin)=7635.120 temperature=451.197 | | Etotal =-9485.902 grad(E)=33.385 E(BOND)=2343.364 E(ANGL)=2402.668 | | E(DIHE)=2097.861 E(IMPR)=3718.204 E(VDW )=180.139 E(ELEC)=-20281.130 | | E(HARM)=0.000 E(CDIH)=6.826 E(NOE )=21.609 E(SANI)=24.557 | ------------------------------------------------------------------------------- NBONDS: found 739399 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-1938.548 E(kin)=7729.896 temperature=456.798 | | Etotal =-9668.444 grad(E)=32.799 E(BOND)=2318.044 E(ANGL)=2345.956 | | E(DIHE)=2098.721 E(IMPR)=3674.649 E(VDW )=203.824 E(ELEC)=-20360.040 | | E(HARM)=0.000 E(CDIH)=4.987 E(NOE )=18.876 E(SANI)=26.538 | ------------------------------------------------------------------------------- NBONDS: found 739861 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-1953.505 E(kin)=7577.954 temperature=447.819 | | Etotal =-9531.459 grad(E)=33.561 E(BOND)=2375.689 E(ANGL)=2379.290 | | E(DIHE)=2094.967 E(IMPR)=3752.886 E(VDW )=258.545 E(ELEC)=-20440.712 | | E(HARM)=0.000 E(CDIH)=6.241 E(NOE )=15.774 E(SANI)=25.860 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 0.995153 (real) CNSsolve> if ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : 0.00772 -0.01851 -0.02833 ang. mom. [amu A/ps] :-428213.02838 -43943.60475 80696.41883 kin. ener. [Kcal/mol] : 0.81766 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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)=-95.994 E(kin)=7183.238 temperature=424.493 | | Etotal =-7279.232 grad(E)=34.513 E(BOND)=2375.689 E(ANGL)=2750.896 | | E(DIHE)=2094.967 E(IMPR)=5629.330 E(VDW )=258.545 E(ELEC)=-20440.712 | | E(HARM)=0.000 E(CDIH)=6.241 E(NOE )=15.774 E(SANI)=30.039 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-384.912 E(kin)=7492.219 temperature=442.752 | | Etotal =-7877.132 grad(E)=32.924 E(BOND)=2312.798 E(ANGL)=2670.963 | | E(DIHE)=2102.002 E(IMPR)=5148.718 E(VDW )=258.963 E(ELEC)=-20429.310 | | E(HARM)=0.000 E(CDIH)=9.529 E(NOE )=18.856 E(SANI)=30.349 | ------------------------------------------------------------------------------- NBONDS: found 740139 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-600.199 E(kin)=7301.939 temperature=431.508 | | Etotal =-7902.138 grad(E)=33.039 E(BOND)=2275.350 E(ANGL)=2430.186 | | E(DIHE)=2101.088 E(IMPR)=5418.199 E(VDW )=244.118 E(ELEC)=-20422.609 | | E(HARM)=0.000 E(CDIH)=3.550 E(NOE )=20.874 E(SANI)=27.104 | ------------------------------------------------------------------------------- NBONDS: found 740454 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-735.246 E(kin)=7329.984 temperature=433.165 | | Etotal =-8065.230 grad(E)=32.984 E(BOND)=2255.412 E(ANGL)=2457.579 | | E(DIHE)=2120.838 E(IMPR)=5257.664 E(VDW )=184.186 E(ELEC)=-20391.708 | | E(HARM)=0.000 E(CDIH)=5.227 E(NOE )=19.225 E(SANI)=26.348 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-773.970 E(kin)=7265.197 temperature=429.336 | | Etotal =-8039.167 grad(E)=32.482 E(BOND)=2305.230 E(ANGL)=2505.312 | | E(DIHE)=2107.734 E(IMPR)=5232.952 E(VDW )=204.252 E(ELEC)=-20439.994 | | E(HARM)=0.000 E(CDIH)=3.036 E(NOE )=14.873 E(SANI)=27.438 | ------------------------------------------------------------------------------- NBONDS: found 740634 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-839.504 E(kin)=7207.489 temperature=425.926 | | Etotal =-8046.993 grad(E)=32.920 E(BOND)=2161.048 E(ANGL)=2398.976 | | E(DIHE)=2094.855 E(IMPR)=5447.197 E(VDW )=211.363 E(ELEC)=-20406.453 | | E(HARM)=0.000 E(CDIH)=4.035 E(NOE )=14.919 E(SANI)=27.067 | ------------------------------------------------------------------------------- NBONDS: found 740704 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-874.281 E(kin)=7242.578 temperature=428.000 | | Etotal =-8116.859 grad(E)=32.490 E(BOND)=2319.192 E(ANGL)=2593.302 | | E(DIHE)=2105.277 E(IMPR)=5132.872 E(VDW )=182.095 E(ELEC)=-20490.255 | | E(HARM)=0.000 E(CDIH)=4.279 E(NOE )=11.784 E(SANI)=24.596 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-947.098 E(kin)=7281.587 temperature=430.305 | | Etotal =-8228.685 grad(E)=32.489 E(BOND)=2175.334 E(ANGL)=2349.985 | | E(DIHE)=2096.566 E(IMPR)=5466.296 E(VDW )=165.525 E(ELEC)=-20526.336 | | E(HARM)=0.000 E(CDIH)=7.233 E(NOE )=12.637 E(SANI)=24.075 | ------------------------------------------------------------------------------- NBONDS: found 740705 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-991.233 E(kin)=7211.969 temperature=426.191 | | Etotal =-8203.201 grad(E)=32.882 E(BOND)=2335.076 E(ANGL)=2507.329 | | E(DIHE)=2096.911 E(IMPR)=5266.090 E(VDW )=207.338 E(ELEC)=-20657.714 | | E(HARM)=0.000 E(CDIH)=2.709 E(NOE )=13.651 E(SANI)=25.410 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 1.00280 (real) CNSsolve> if ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : 0.04032 -0.01441 0.00696 ang. mom. [amu A/ps] : 70224.82395 145288.98139 199293.82790 kin. ener. [Kcal/mol] : 1.27628 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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)=1637.237 E(kin)=6799.553 temperature=401.819 | | Etotal =-5162.316 grad(E)=33.996 E(BOND)=2335.076 E(ANGL)=2911.053 | | E(DIHE)=2096.911 E(IMPR)=7899.146 E(VDW )=207.338 E(ELEC)=-20657.714 | | E(HARM)=0.000 E(CDIH)=2.709 E(NOE )=13.651 E(SANI)=29.516 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=1343.090 E(kin)=7087.868 temperature=418.857 | | Etotal =-5744.778 grad(E)=32.468 E(BOND)=2227.397 E(ANGL)=2812.171 | | E(DIHE)=2105.587 E(IMPR)=7464.435 E(VDW )=197.736 E(ELEC)=-20603.802 | | E(HARM)=0.000 E(CDIH)=3.381 E(NOE )=16.054 E(SANI)=32.263 | ------------------------------------------------------------------------------- NBONDS: found 740793 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=1125.914 E(kin)=6847.166 temperature=404.633 | | Etotal =-5721.252 grad(E)=32.995 E(BOND)=2310.814 E(ANGL)=2584.841 | | E(DIHE)=2097.141 E(IMPR)=7683.594 E(VDW )=192.687 E(ELEC)=-20639.006 | | E(HARM)=0.000 E(CDIH)=3.519 E(NOE )=15.034 E(SANI)=30.124 | ------------------------------------------------------------------------------- NBONDS: found 740910 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=962.881 E(kin)=6913.193 temperature=408.535 | | Etotal =-5950.311 grad(E)=32.252 E(BOND)=2088.090 E(ANGL)=2674.909 | | E(DIHE)=2085.667 E(IMPR)=7540.305 E(VDW )=212.637 E(ELEC)=-20601.566 | | E(HARM)=0.000 E(CDIH)=5.185 E(NOE )=14.314 E(SANI)=30.147 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=867.737 E(kin)=6853.793 temperature=405.024 | | Etotal =-5986.056 grad(E)=32.190 E(BOND)=2241.638 E(ANGL)=2552.544 | | E(DIHE)=2082.405 E(IMPR)=7590.629 E(VDW )=224.766 E(ELEC)=-20726.895 | | E(HARM)=0.000 E(CDIH)=2.526 E(NOE )=18.552 E(SANI)=27.779 | ------------------------------------------------------------------------------- NBONDS: found 741228 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=777.167 E(kin)=6916.156 temperature=408.710 | | Etotal =-6138.989 grad(E)=32.247 E(BOND)=2140.926 E(ANGL)=2588.834 | | E(DIHE)=2073.582 E(IMPR)=7534.707 E(VDW )=235.074 E(ELEC)=-20763.582 | | E(HARM)=0.000 E(CDIH)=2.524 E(NOE )=21.611 E(SANI)=27.335 | ------------------------------------------------------------------------------- NBONDS: found 741656 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=696.941 E(kin)=6820.661 temperature=403.066 | | Etotal =-6123.720 grad(E)=31.994 E(BOND)=2216.397 E(ANGL)=2639.275 | | E(DIHE)=2069.858 E(IMPR)=7509.873 E(VDW )=208.596 E(ELEC)=-20819.231 | | E(HARM)=0.000 E(CDIH)=3.062 E(NOE )=18.413 E(SANI)=30.037 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=669.335 E(kin)=6815.141 temperature=402.740 | | Etotal =-6145.806 grad(E)=31.948 E(BOND)=2082.487 E(ANGL)=2598.813 | | E(DIHE)=2091.081 E(IMPR)=7606.806 E(VDW )=240.844 E(ELEC)=-20813.382 | | E(HARM)=0.000 E(CDIH)=5.575 E(NOE )=13.011 E(SANI)=28.959 | ------------------------------------------------------------------------------- NBONDS: found 742077 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=649.589 E(kin)=6713.622 temperature=396.741 | | Etotal =-6064.034 grad(E)=32.520 E(BOND)=2214.615 E(ANGL)=2611.762 | | E(DIHE)=2107.285 E(IMPR)=7510.369 E(VDW )=307.979 E(ELEC)=-20882.178 | | E(HARM)=0.000 E(CDIH)=4.431 E(NOE )=24.123 E(SANI)=37.581 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 0.991853 (real) CNSsolve> if ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : 0.01200 -0.01088 -0.01944 ang. mom. [amu A/ps] : -46503.49046 322554.91721 181170.53253 kin. ener. [Kcal/mol] : 0.43440 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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)=4396.583 E(kin)=6265.989 temperature=370.288 | | Etotal =-1869.406 grad(E)=33.903 E(BOND)=2214.615 E(ANGL)=3045.153 | | E(DIHE)=2107.285 E(IMPR)=11265.533 E(VDW )=307.979 E(ELEC)=-20882.178 | | E(HARM)=0.000 E(CDIH)=4.431 E(NOE )=24.123 E(SANI)=43.654 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=4196.375 E(kin)=6526.124 temperature=385.661 | | Etotal =-2329.749 grad(E)=33.123 E(BOND)=2254.900 E(ANGL)=3459.362 | | E(DIHE)=2110.192 E(IMPR)=10422.638 E(VDW )=283.443 E(ELEC)=-20914.473 | | E(HARM)=0.000 E(CDIH)=3.897 E(NOE )=16.687 E(SANI)=33.604 | ------------------------------------------------------------------------------- NBONDS: found 742478 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=3998.449 E(kin)=6455.469 temperature=381.485 | | Etotal =-2457.020 grad(E)=33.348 E(BOND)=2231.971 E(ANGL)=2839.845 | | E(DIHE)=2084.453 E(IMPR)=11047.560 E(VDW )=243.826 E(ELEC)=-20961.078 | | E(HARM)=0.000 E(CDIH)=3.099 E(NOE )=19.090 E(SANI)=34.215 | ------------------------------------------------------------------------------- NBONDS: found 742455 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=3848.487 E(kin)=6434.430 temperature=380.242 | | Etotal =-2585.943 grad(E)=32.487 E(BOND)=2216.447 E(ANGL)=3334.312 | | E(DIHE)=2094.834 E(IMPR)=10442.170 E(VDW )=230.885 E(ELEC)=-20949.901 | | E(HARM)=0.000 E(CDIH)=2.208 E(NOE )=14.304 E(SANI)=28.800 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=3765.930 E(kin)=6449.886 temperature=381.156 | | Etotal =-2683.956 grad(E)=32.448 E(BOND)=2134.261 E(ANGL)=2823.905 | | E(DIHE)=2093.187 E(IMPR)=10958.759 E(VDW )=220.004 E(ELEC)=-20959.130 | | E(HARM)=0.000 E(CDIH)=2.281 E(NOE )=13.663 E(SANI)=29.114 | ------------------------------------------------------------------------------- NBONDS: found 742627 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=3688.708 E(kin)=6421.947 temperature=379.505 | | Etotal =-2733.239 grad(E)=32.531 E(BOND)=2138.981 E(ANGL)=3232.368 | | E(DIHE)=2087.277 E(IMPR)=10528.859 E(VDW )=224.071 E(ELEC)=-20990.328 | | E(HARM)=0.000 E(CDIH)=1.004 E(NOE )=12.886 E(SANI)=31.643 | ------------------------------------------------------------------------------- NBONDS: found 742926 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=3642.430 E(kin)=6392.995 temperature=377.794 | | Etotal =-2750.565 grad(E)=32.336 E(BOND)=2236.484 E(ANGL)=2761.983 | | E(DIHE)=2105.095 E(IMPR)=10889.472 E(VDW )=304.342 E(ELEC)=-21102.235 | | E(HARM)=0.000 E(CDIH)=1.996 E(NOE )=17.524 E(SANI)=34.774 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=3627.136 E(kin)=6342.797 temperature=374.827 | | Etotal =-2715.661 grad(E)=32.620 E(BOND)=2193.478 E(ANGL)=3221.553 | | E(DIHE)=2097.825 E(IMPR)=10587.105 E(VDW )=332.457 E(ELEC)=-21197.307 | | E(HARM)=0.000 E(CDIH)=1.764 E(NOE )=12.835 E(SANI)=34.628 | ------------------------------------------------------------------------------- NBONDS: found 743272 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=3592.793 E(kin)=6423.963 temperature=379.624 | | Etotal =-2831.170 grad(E)=32.183 E(BOND)=2166.080 E(ANGL)=2853.627 | | E(DIHE)=2099.796 E(IMPR)=10895.017 E(VDW )=281.658 E(ELEC)=-21172.361 | | E(HARM)=0.000 E(CDIH)=0.440 E(NOE )=13.298 E(SANI)=31.276 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 1.01233 (real) CNSsolve> if ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : 0.02547 -0.00110 0.00255 ang. mom. [amu A/ps] : 9833.22448 72966.13442-122485.02548 kin. ener. [Kcal/mol] : 0.44525 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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)=8915.536 E(kin)=5807.903 temperature=343.218 | | Etotal =3107.633 grad(E)=34.021 E(BOND)=2166.080 E(ANGL)=3339.858 | | E(DIHE)=2099.796 E(IMPR)=16342.534 E(VDW )=281.658 E(ELEC)=-21172.361 | | E(HARM)=0.000 E(CDIH)=0.440 E(NOE )=13.298 E(SANI)=36.330 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=8674.370 E(kin)=6119.562 temperature=361.635 | | Etotal =2554.809 grad(E)=32.391 E(BOND)=2229.604 E(ANGL)=4897.000 | | E(DIHE)=2111.626 E(IMPR)=14242.992 E(VDW )=205.121 E(ELEC)=-21185.818 | | E(HARM)=0.000 E(CDIH)=5.034 E(NOE )=13.770 E(SANI)=35.479 | ------------------------------------------------------------------------------- NBONDS: found 743148 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=8497.972 E(kin)=6035.122 temperature=356.645 | | Etotal =2462.850 grad(E)=32.550 E(BOND)=2245.395 E(ANGL)=3100.621 | | E(DIHE)=2112.198 E(IMPR)=15847.862 E(VDW )=273.377 E(ELEC)=-21167.411 | | E(HARM)=0.000 E(CDIH)=1.967 E(NOE )=16.836 E(SANI)=32.006 | ------------------------------------------------------------------------------- NBONDS: found 743008 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=8383.299 E(kin)=6090.582 temperature=359.923 | | Etotal =2292.717 grad(E)=31.759 E(BOND)=2059.350 E(ANGL)=4453.650 | | E(DIHE)=2085.540 E(IMPR)=14501.548 E(VDW )=296.238 E(ELEC)=-21158.442 | | E(HARM)=0.000 E(CDIH)=4.213 E(NOE )=17.172 E(SANI)=33.448 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=8259.931 E(kin)=6011.356 temperature=355.241 | | Etotal =2248.575 grad(E)=32.006 E(BOND)=2111.690 E(ANGL)=3342.905 | | E(DIHE)=2103.767 E(IMPR)=15569.564 E(VDW )=281.646 E(ELEC)=-21210.889 | | E(HARM)=0.000 E(CDIH)=1.360 E(NOE )=17.752 E(SANI)=30.782 | ------------------------------------------------------------------------------- NBONDS: found 743018 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=8170.864 E(kin)=6080.411 temperature=359.321 | | Etotal =2090.453 grad(E)=31.541 E(BOND)=2101.573 E(ANGL)=4201.646 | | E(DIHE)=2087.999 E(IMPR)=14662.298 E(VDW )=285.479 E(ELEC)=-21297.330 | | E(HARM)=0.000 E(CDIH)=5.102 E(NOE )=15.907 E(SANI)=27.779 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=8086.877 E(kin)=5997.131 temperature=354.400 | | Etotal =2089.746 grad(E)=31.568 E(BOND)=2239.940 E(ANGL)=3538.997 | | E(DIHE)=2097.351 E(IMPR)=15306.146 E(VDW )=299.791 E(ELEC)=-21442.013 | | E(HARM)=0.000 E(CDIH)=2.561 E(NOE )=15.965 E(SANI)=31.009 | ------------------------------------------------------------------------------- NBONDS: found 742875 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=8038.412 E(kin)=6037.641 temperature=356.794 | | Etotal =2000.771 grad(E)=31.233 E(BOND)=2023.507 E(ANGL)=3950.444 | | E(DIHE)=2100.965 E(IMPR)=15034.582 E(VDW )=350.788 E(ELEC)=-21512.884 | | E(HARM)=0.000 E(CDIH)=2.579 E(NOE )=17.452 E(SANI)=33.339 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=8001.344 E(kin)=5999.690 temperature=354.551 | | Etotal =2001.654 grad(E)=31.553 E(BOND)=2172.400 E(ANGL)=3927.761 | | E(DIHE)=2091.648 E(IMPR)=14947.653 E(VDW )=409.904 E(ELEC)=-21597.033 | | E(HARM)=0.000 E(CDIH)=1.565 E(NOE )=15.605 E(SANI)=32.150 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 1.01300 (real) CNSsolve> if ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : -0.04992 0.03183 0.00514 ang. mom. [amu A/ps] : 544740.18616-159144.10751 336485.55562 kin. ener. [Kcal/mol] : 2.39589 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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)=15573.443 E(kin)=5414.864 temperature=319.991 | | Etotal =10158.579 grad(E)=33.608 E(BOND)=2172.400 E(ANGL)=4631.987 | | E(DIHE)=2091.648 E(IMPR)=22395.157 E(VDW )=409.904 E(ELEC)=-21597.033 | | E(HARM)=0.000 E(CDIH)=1.565 E(NOE )=15.605 E(SANI)=37.345 | ------------------------------------------------------------------------------- NBONDS: found 743015 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=15369.244 E(kin)=5624.829 temperature=332.399 | | Etotal =9744.415 grad(E)=32.248 E(BOND)=2197.093 E(ANGL)=6285.547 | | E(DIHE)=2123.630 E(IMPR)=20205.616 E(VDW )=357.044 E(ELEC)=-21483.335 | | E(HARM)=0.000 E(CDIH)=2.137 E(NOE )=20.066 E(SANI)=36.616 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=15213.900 E(kin)=5585.031 temperature=330.047 | | Etotal =9628.870 grad(E)=32.270 E(BOND)=2370.801 E(ANGL)=4722.971 | | E(DIHE)=2114.975 E(IMPR)=21554.337 E(VDW )=290.569 E(ELEC)=-21477.831 | | E(HARM)=0.000 E(CDIH)=2.563 E(NOE )=15.008 E(SANI)=35.475 | ------------------------------------------------------------------------------- NBONDS: found 743353 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=15094.126 E(kin)=5725.936 temperature=338.374 | | Etotal =9368.189 grad(E)=31.114 E(BOND)=2086.134 E(ANGL)=5349.190 | | E(DIHE)=2119.299 E(IMPR)=20940.394 E(VDW )=278.194 E(ELEC)=-21457.161 | | E(HARM)=0.000 E(CDIH)=3.676 E(NOE )=13.413 E(SANI)=35.050 | ------------------------------------------------------------------------------- NBONDS: found 743665 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=15008.923 E(kin)=5623.664 temperature=332.330 | | Etotal =9385.259 grad(E)=31.337 E(BOND)=2077.632 E(ANGL)=5421.963 | | E(DIHE)=2117.993 E(IMPR)=20922.995 E(VDW )=336.304 E(ELEC)=-21540.269 | | E(HARM)=0.000 E(CDIH)=2.302 E(NOE )=13.361 E(SANI)=32.977 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=14915.331 E(kin)=5557.466 temperature=328.418 | | Etotal =9357.864 grad(E)=31.515 E(BOND)=2179.658 E(ANGL)=4948.899 | | E(DIHE)=2110.360 E(IMPR)=21341.168 E(VDW )=315.692 E(ELEC)=-21591.601 | | E(HARM)=0.000 E(CDIH)=3.317 E(NOE )=14.880 E(SANI)=35.491 | ------------------------------------------------------------------------------- NBONDS: found 744156 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=14893.225 E(kin)=5503.669 temperature=325.239 | | Etotal =9389.555 grad(E)=31.459 E(BOND)=2299.050 E(ANGL)=5552.459 | | E(DIHE)=2101.938 E(IMPR)=20674.754 E(VDW )=316.620 E(ELEC)=-21613.854 | | E(HARM)=0.000 E(CDIH)=1.793 E(NOE )=19.324 E(SANI)=37.471 | ------------------------------------------------------------------------------- NBONDS: found 745064 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=14897.962 E(kin)=5462.485 temperature=322.805 | | Etotal =9435.477 grad(E)=31.659 E(BOND)=2145.088 E(ANGL)=4902.335 | | E(DIHE)=2112.908 E(IMPR)=21550.685 E(VDW )=350.758 E(ELEC)=-21679.001 | | E(HARM)=0.000 E(CDIH)=2.700 E(NOE )=15.632 E(SANI)=34.373 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=14879.044 E(kin)=5492.171 temperature=324.559 | | Etotal =9386.873 grad(E)=31.484 E(BOND)=2118.429 E(ANGL)=5694.846 | | E(DIHE)=2112.116 E(IMPR)=20734.870 E(VDW )=385.953 E(ELEC)=-21720.124 | | E(HARM)=0.000 E(CDIH)=3.236 E(NOE )=20.873 E(SANI)=36.674 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 0.998644 (real) CNSsolve> if ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : -0.01622 -0.00538 0.01670 ang. mom. [amu A/ps] :-130980.76748-456674.16408 448345.66009 kin. ener. [Kcal/mol] : 0.38740 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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)=25768.444 E(kin)=4993.125 temperature=295.068 | | Etotal =20775.319 grad(E)=34.219 E(BOND)=2118.429 E(ANGL)=6755.048 | | E(DIHE)=2112.116 E(IMPR)=31057.188 E(VDW )=385.953 E(ELEC)=-21720.124 | | E(HARM)=0.000 E(CDIH)=3.236 E(NOE )=20.873 E(SANI)=42.600 | ------------------------------------------------------------------------------- NBONDS: found 746080 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=25486.449 E(kin)=5377.219 temperature=317.766 | | Etotal =20109.230 grad(E)=31.411 E(BOND)=2351.503 E(ANGL)=8878.737 | | E(DIHE)=2130.406 E(IMPR)=28044.214 E(VDW )=346.424 E(ELEC)=-21703.650 | | E(HARM)=0.000 E(CDIH)=3.440 E(NOE )=16.134 E(SANI)=42.021 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=25268.335 E(kin)=5234.338 temperature=309.323 | | Etotal =20033.996 grad(E)=32.123 E(BOND)=2438.555 E(ANGL)=7867.558 | | E(DIHE)=2111.306 E(IMPR)=28930.857 E(VDW )=305.013 E(ELEC)=-21682.478 | | E(HARM)=0.000 E(CDIH)=1.090 E(NOE )=17.483 E(SANI)=44.613 | ------------------------------------------------------------------------------- NBONDS: found 746247 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=25129.341 E(kin)=5254.609 temperature=310.521 | | Etotal =19874.732 grad(E)=31.045 E(BOND)=2235.054 E(ANGL)=7082.972 | | E(DIHE)=2119.184 E(IMPR)=29797.043 E(VDW )=311.408 E(ELEC)=-21725.766 | | E(HARM)=0.000 E(CDIH)=3.145 E(NOE )=10.682 E(SANI)=41.010 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=25033.910 E(kin)=5184.543 temperature=306.380 | | Etotal =19849.367 grad(E)=30.925 E(BOND)=2103.687 E(ANGL)=8726.676 | | E(DIHE)=2113.736 E(IMPR)=28265.516 E(VDW )=357.693 E(ELEC)=-21778.864 | | E(HARM)=0.000 E(CDIH)=5.695 E(NOE )=15.103 E(SANI)=40.125 | ------------------------------------------------------------------------------- NBONDS: found 746426 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=24949.285 E(kin)=5174.811 temperature=305.805 | | Etotal =19774.474 grad(E)=31.233 E(BOND)=2272.027 E(ANGL)=7230.826 | | E(DIHE)=2117.628 E(IMPR)=29561.562 E(VDW )=387.125 E(ELEC)=-21856.468 | | E(HARM)=0.000 E(CDIH)=5.928 E(NOE )=15.265 E(SANI)=40.581 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=24887.996 E(kin)=5178.818 temperature=306.042 | | Etotal =19709.178 grad(E)=30.917 E(BOND)=2390.762 E(ANGL)=7828.581 | | E(DIHE)=2107.510 E(IMPR)=28881.391 E(VDW )=414.881 E(ELEC)=-21972.536 | | E(HARM)=0.000 E(CDIH)=3.478 E(NOE )=16.151 E(SANI)=38.960 | ------------------------------------------------------------------------------- NBONDS: found 747031 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=24846.714 E(kin)=5158.810 temperature=304.860 | | Etotal =19687.904 grad(E)=30.574 E(BOND)=2127.270 E(ANGL)=8418.776 | | E(DIHE)=2108.075 E(IMPR)=28578.907 E(VDW )=443.123 E(ELEC)=-22045.887 | | E(HARM)=0.000 E(CDIH)=1.262 E(NOE )=16.643 E(SANI)=39.735 | ------------------------------------------------------------------------------- NBONDS: found 747674 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=24796.146 E(kin)=5095.121 temperature=301.096 | | Etotal =19701.025 grad(E)=31.118 E(BOND)=2257.347 E(ANGL)=7081.068 | | E(DIHE)=2100.267 E(IMPR)=29843.094 E(VDW )=466.268 E(ELEC)=-22100.186 | | E(HARM)=0.000 E(CDIH)=1.467 E(NOE )=12.882 E(SANI)=38.817 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 1.00365 (real) CNSsolve> if ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : -0.00083 0.00999 0.06433 ang. mom. [amu A/ps] : 97477.17613 40738.28372-145641.43179 kin. ener. [Kcal/mol] : 2.87546 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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)=40580.783 E(kin)=4641.702 temperature=274.301 | | Etotal =35939.082 grad(E)=36.301 E(BOND)=2257.347 E(ANGL)=8426.090 | | E(DIHE)=2100.267 E(IMPR)=44729.856 E(VDW )=466.268 E(ELEC)=-22100.186 | | E(HARM)=0.000 E(CDIH)=1.467 E(NOE )=12.882 E(SANI)=45.090 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=40079.525 E(kin)=5224.539 temperature=308.744 | | Etotal =34854.987 grad(E)=31.659 E(BOND)=2563.352 E(ANGL)=14346.321 | | E(DIHE)=2108.902 E(IMPR)=37383.594 E(VDW )=449.937 E(ELEC)=-22060.066 | | E(HARM)=0.000 E(CDIH)=1.514 E(NOE )=18.531 E(SANI)=42.903 | ------------------------------------------------------------------------------- NBONDS: found 748219 intra-atom interactions NBONDS: found 748444 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=39668.622 E(kin)=5271.442 temperature=311.515 | | Etotal =34397.181 grad(E)=32.635 E(BOND)=2451.431 E(ANGL)=15899.178 | | E(DIHE)=2122.891 E(IMPR)=35518.362 E(VDW )=446.879 E(ELEC)=-22101.091 | | E(HARM)=0.000 E(CDIH)=1.778 E(NOE )=16.717 E(SANI)=41.035 | ------------------------------------------------------------------------------- NBONDS: found 748418 intra-atom interactions NBONDS: found 748524 intra-atom interactions NBONDS: found 748672 intra-atom interactions NBONDS: found 748737 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=37724.972 E(kin)=8011.181 temperature=473.420 | | Etotal =29713.791 grad(E)=39.956 E(BOND)=3308.779 E(ANGL)=13854.334 | | E(DIHE)=2148.403 E(IMPR)=31725.725 E(VDW )=781.171 E(ELEC)=-22167.820 | | E(HARM)=0.000 E(CDIH)=3.721 E(NOE )=19.474 E(SANI)=40.004 | ------------------------------------------------------------------------------- NBONDS: found 748747 intra-atom interactions NBONDS: found 748883 intra-atom interactions NBONDS: found 749010 intra-atom interactions NBONDS: found 748969 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=32647.837 E(kin)=10178.381 temperature=601.491 | | Etotal =22469.456 grad(E)=51.778 E(BOND)=3974.910 E(ANGL)=15154.472 | | E(DIHE)=2201.363 E(IMPR)=22672.502 E(VDW )=748.603 E(ELEC)=-22347.586 | | E(HARM)=0.000 E(CDIH)=2.653 E(NOE )=23.238 E(SANI)=39.302 | ------------------------------------------------------------------------------- NBONDS: found 749145 intra-atom interactions NBONDS: found 749210 intra-atom interactions NBONDS: found 749315 intra-atom interactions NBONDS: found 749442 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=25311.516 E(kin)=13261.667 temperature=783.697 | | Etotal =12049.849 grad(E)=59.517 E(BOND)=4842.732 E(ANGL)=13081.427 | | E(DIHE)=2215.017 E(IMPR)=13628.538 E(VDW )=752.838 E(ELEC)=-22572.990 | | E(HARM)=0.000 E(CDIH)=4.442 E(NOE )=55.918 E(SANI)=41.927 | ------------------------------------------------------------------------------- NBONDS: found 749514 intra-atom interactions NBONDS: found 749627 intra-atom interactions NBONDS: found 749611 intra-atom interactions NBONDS: found 749808 intra-atom interactions NBONDS: found 749836 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=16562.980 E(kin)=12588.655 temperature=743.926 | | Etotal =3974.325 grad(E)=63.154 E(BOND)=4941.636 E(ANGL)=11119.120 | | E(DIHE)=2188.536 E(IMPR)=7749.920 E(VDW )=732.996 E(ELEC)=-22822.521 | | E(HARM)=0.000 E(CDIH)=2.866 E(NOE )=21.477 E(SANI)=40.294 | ------------------------------------------------------------------------------- NBONDS: found 749785 intra-atom interactions NBONDS: found 749857 intra-atom interactions NBONDS: found 749961 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=8554.098 E(kin)=11044.940 temperature=652.700 | | Etotal =-2490.843 grad(E)=61.143 E(BOND)=4648.710 E(ANGL)=8073.164 | | E(DIHE)=2184.440 E(IMPR)=5056.166 E(VDW )=510.918 E(ELEC)=-23033.702 | | E(HARM)=0.000 E(CDIH)=6.121 E(NOE )=21.421 E(SANI)=41.920 | ------------------------------------------------------------------------------- NBONDS: found 750061 intra-atom interactions NBONDS: found 750166 intra-atom interactions NBONDS: found 750269 intra-atom interactions NBONDS: found 750231 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=3048.810 E(kin)=8907.030 temperature=526.360 | | Etotal =-5858.221 grad(E)=55.400 E(BOND)=3719.134 E(ANGL)=6402.318 | | E(DIHE)=2172.951 E(IMPR)=4569.191 E(VDW )=474.227 E(ELEC)=-23263.340 | | E(HARM)=0.000 E(CDIH)=1.781 E(NOE )=20.024 E(SANI)=45.494 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 1.91404 (real) CNSsolve> if ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : 0.00884 -0.00310 -0.03051 ang. mom. [amu A/ps] : -45207.74141-163018.86117 38401.08793 kin. ener. [Kcal/mol] : 0.69087 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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)=1819.169 E(kin)=4165.081 temperature=246.135 | | Etotal =-2345.912 grad(E)=62.161 E(BOND)=3719.134 E(ANGL)=7663.158 | | E(DIHE)=2172.951 E(IMPR)=6813.309 E(VDW )=474.227 E(ELEC)=-23263.340 | | E(HARM)=0.000 E(CDIH)=1.781 E(NOE )=20.024 E(SANI)=52.846 | ------------------------------------------------------------------------------- NBONDS: found 750371 intra-atom interactions NBONDS: found 750488 intra-atom interactions NBONDS: found 750507 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-1626.931 E(kin)=7142.057 temperature=422.059 | | Etotal =-8768.987 grad(E)=51.558 E(BOND)=3046.723 E(ANGL)=6057.791 | | E(DIHE)=2188.262 E(IMPR)=2456.453 E(VDW )=525.887 E(ELEC)=-23113.924 | | E(HARM)=0.000 E(CDIH)=0.428 E(NOE )=21.899 E(SANI)=47.493 | ------------------------------------------------------------------------------- NBONDS: found 750683 intra-atom interactions NBONDS: found 750831 intra-atom interactions NBONDS: found 750778 intra-atom interactions NBONDS: found 750765 intra-atom interactions NBONDS: found 750808 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-5513.249 E(kin)=7484.608 temperature=442.302 | | Etotal =-12997.857 grad(E)=47.608 E(BOND)=2657.462 E(ANGL)=3928.184 | | E(DIHE)=2190.899 E(IMPR)=594.419 E(VDW )=624.856 E(ELEC)=-23057.002 | | E(HARM)=0.000 E(CDIH)=1.346 E(NOE )=17.983 E(SANI)=43.995 | ------------------------------------------------------------------------------- NBONDS: found 750917 intra-atom interactions NBONDS: found 750925 intra-atom interactions NBONDS: found 750922 intra-atom interactions NBONDS: found 751067 intra-atom interactions NBONDS: found 751013 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-7896.418 E(kin)=5832.771 temperature=344.687 | | Etotal =-13729.188 grad(E)=44.963 E(BOND)=2594.444 E(ANGL)=3524.010 | | E(DIHE)=2162.919 E(IMPR)=557.908 E(VDW )=541.960 E(ELEC)=-23170.569 | | E(HARM)=0.000 E(CDIH)=1.834 E(NOE )=15.528 E(SANI)=42.776 | ------------------------------------------------------------------------------- NBONDS: found 751101 intra-atom interactions NBONDS: found 751143 intra-atom interactions NBONDS: found 751256 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-9524.387 E(kin)=5428.707 temperature=320.809 | | Etotal =-14953.094 grad(E)=42.559 E(BOND)=2274.153 E(ANGL)=2896.992 | | E(DIHE)=2150.697 E(IMPR)=454.623 E(VDW )=502.167 E(ELEC)=-23297.057 | | E(HARM)=0.000 E(CDIH)=2.078 E(NOE )=18.859 E(SANI)=44.395 | ------------------------------------------------------------------------------- NBONDS: found 751340 intra-atom interactions NBONDS: found 751562 intra-atom interactions NBONDS: found 751534 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-10641.106 E(kin)=5333.630 temperature=315.190 | | Etotal =-15974.736 grad(E)=39.859 E(BOND)=2130.606 E(ANGL)=2334.332 | | E(DIHE)=2110.580 E(IMPR)=365.345 E(VDW )=501.698 E(ELEC)=-23478.770 | | E(HARM)=0.000 E(CDIH)=4.357 E(NOE )=11.723 E(SANI)=45.391 | ------------------------------------------------------------------------------- NBONDS: found 751819 intra-atom interactions NBONDS: found 751998 intra-atom interactions NBONDS: found 752152 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-11341.060 E(kin)=4989.762 temperature=294.870 | | Etotal =-16330.822 grad(E)=40.713 E(BOND)=1907.839 E(ANGL)=2305.428 | | E(DIHE)=2101.424 E(IMPR)=412.312 E(VDW )=538.824 E(ELEC)=-23660.150 | | E(HARM)=0.000 E(CDIH)=0.353 E(NOE )=18.794 E(SANI)=44.354 | ------------------------------------------------------------------------------- NBONDS: found 752240 intra-atom interactions NBONDS: found 752615 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-11805.615 E(kin)=4695.610 temperature=277.487 | | Etotal =-16501.225 grad(E)=39.926 E(BOND)=1988.896 E(ANGL)=2225.106 | | E(DIHE)=2089.517 E(IMPR)=341.764 E(VDW )=605.307 E(ELEC)=-23811.869 | | E(HARM)=0.000 E(CDIH)=0.526 E(NOE )=15.154 E(SANI)=44.374 | ------------------------------------------------------------------------------- NBONDS: found 752882 intra-atom interactions NBONDS: found 753083 intra-atom interactions NBONDS: found 753514 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-12153.434 E(kin)=4391.378 temperature=259.508 | | Etotal =-16544.813 grad(E)=39.960 E(BOND)=2037.835 E(ANGL)=2233.317 | | E(DIHE)=2097.729 E(IMPR)=344.951 E(VDW )=672.109 E(ELEC)=-23985.216 | | E(HARM)=0.000 E(CDIH)=1.118 E(NOE )=11.537 E(SANI)=41.807 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 1.03803 (real) CNSsolve> if ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : 0.01649 -0.01806 0.02531 ang. mom. [amu A/ps] :-302037.64880 248196.62102-205867.10705 kin. ener. [Kcal/mol] : 0.84021 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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)=-12272.032 E(kin)=3792.708 temperature=224.130 | | Etotal =-16064.740 grad(E)=44.260 E(BOND)=2037.835 E(ANGL)=2664.014 | | E(DIHE)=2097.729 E(IMPR)=387.572 E(VDW )=672.109 E(ELEC)=-23985.216 | | E(HARM)=0.000 E(CDIH)=1.118 E(NOE )=11.537 E(SANI)=48.562 | ------------------------------------------------------------------------------- NBONDS: found 753680 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-13011.405 E(kin)=3998.860 temperature=236.312 | | Etotal =-17010.265 grad(E)=37.847 E(BOND)=1786.532 E(ANGL)=1814.453 | | E(DIHE)=2089.577 E(IMPR)=311.422 E(VDW )=765.537 E(ELEC)=-23842.869 | | E(HARM)=0.000 E(CDIH)=2.044 E(NOE )=10.487 E(SANI)=52.553 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-13199.934 E(kin)=4091.404 temperature=241.781 | | Etotal =-17291.338 grad(E)=34.327 E(BOND)=1535.726 E(ANGL)=1553.453 | | E(DIHE)=2101.696 E(IMPR)=260.650 E(VDW )=796.528 E(ELEC)=-23605.893 | | E(HARM)=0.000 E(CDIH)=1.251 E(NOE )=12.192 E(SANI)=53.057 | ------------------------------------------------------------------------------- NBONDS: found 753986 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-13230.569 E(kin)=3910.838 temperature=231.111 | | Etotal =-17141.407 grad(E)=36.216 E(BOND)=1738.879 E(ANGL)=1500.790 | | E(DIHE)=2094.180 E(IMPR)=308.854 E(VDW )=735.494 E(ELEC)=-23582.381 | | E(HARM)=0.000 E(CDIH)=3.584 E(NOE )=9.784 E(SANI)=49.408 | ------------------------------------------------------------------------------- NBONDS: found 754188 intra-atom interactions NBONDS: found 754337 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13257.727 E(kin)=3763.927 temperature=222.429 | | Etotal =-17021.653 grad(E)=35.927 E(BOND)=1578.438 E(ANGL)=1762.845 | | E(DIHE)=2094.521 E(IMPR)=274.035 E(VDW )=661.468 E(ELEC)=-23460.055 | | E(HARM)=0.000 E(CDIH)=1.965 E(NOE )=14.017 E(SANI)=51.113 | ------------------------------------------------------------------------------- NBONDS: found 754592 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-13289.781 E(kin)=3681.559 temperature=217.561 | | Etotal =-16971.340 grad(E)=35.278 E(BOND)=1823.036 E(ANGL)=1670.761 | | E(DIHE)=2091.519 E(IMPR)=273.785 E(VDW )=683.907 E(ELEC)=-23571.297 | | E(HARM)=0.000 E(CDIH)=1.938 E(NOE )=7.970 E(SANI)=47.040 | ------------------------------------------------------------------------------- NBONDS: found 754866 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-13341.923 E(kin)=3960.343 temperature=234.036 | | Etotal =-17302.266 grad(E)=33.437 E(BOND)=1593.419 E(ANGL)=1575.543 | | E(DIHE)=2083.881 E(IMPR)=279.727 E(VDW )=691.851 E(ELEC)=-23585.509 | | E(HARM)=0.000 E(CDIH)=1.573 E(NOE )=10.906 E(SANI)=46.344 | ------------------------------------------------------------------------------- NBONDS: found 755082 intra-atom interactions NBONDS: found 755310 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-13441.060 E(kin)=3817.012 temperature=225.566 | | Etotal =-17258.072 grad(E)=35.563 E(BOND)=1839.598 E(ANGL)=1514.887 | | E(DIHE)=2085.058 E(IMPR)=274.424 E(VDW )=681.628 E(ELEC)=-23709.652 | | E(HARM)=0.000 E(CDIH)=2.458 E(NOE )=9.552 E(SANI)=43.975 | ------------------------------------------------------------------------------- NBONDS: found 755688 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-13524.115 E(kin)=4037.609 temperature=238.602 | | Etotal =-17561.723 grad(E)=34.297 E(BOND)=1544.368 E(ANGL)=1457.524 | | E(DIHE)=2080.038 E(IMPR)=324.053 E(VDW )=682.468 E(ELEC)=-23710.866 | | E(HARM)=0.000 E(CDIH)=2.816 E(NOE )=12.089 E(SANI)=45.786 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 1.06045 (real) CNSsolve> if ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : 0.01823 0.01452 -0.00849 ang. mom. [amu A/ps] : 121410.77385 230230.83525-235198.09621 kin. ener. [Kcal/mol] : 0.41724 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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)=-13993.383 E(kin)=3398.051 temperature=200.808 | | Etotal =-17391.433 grad(E)=36.307 E(BOND)=1544.368 E(ANGL)=1620.415 | | E(DIHE)=2080.038 E(IMPR)=324.053 E(VDW )=682.468 E(ELEC)=-23710.866 | | E(HARM)=0.000 E(CDIH)=2.816 E(NOE )=12.089 E(SANI)=53.184 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-14283.382 E(kin)=3382.182 temperature=199.870 | | Etotal =-17665.564 grad(E)=33.158 E(BOND)=1593.929 E(ANGL)=1261.774 | | E(DIHE)=2082.578 E(IMPR)=258.108 E(VDW )=759.566 E(ELEC)=-23688.696 | | E(HARM)=0.000 E(CDIH)=2.902 E(NOE )=11.126 E(SANI)=53.149 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-14318.544 E(kin)=3465.971 temperature=204.821 | | Etotal =-17784.515 grad(E)=31.511 E(BOND)=1289.676 E(ANGL)=1241.225 | | E(DIHE)=2083.928 E(IMPR)=243.013 E(VDW )=803.015 E(ELEC)=-23515.400 | | E(HARM)=0.000 E(CDIH)=1.957 E(NOE )=13.112 E(SANI)=54.960 | ------------------------------------------------------------------------------- NBONDS: found 756183 intra-atom interactions NBONDS: found 756170 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-14298.083 E(kin)=3522.701 temperature=208.174 | | Etotal =-17820.783 grad(E)=30.302 E(BOND)=1480.104 E(ANGL)=1150.333 | | E(DIHE)=2080.228 E(IMPR)=218.911 E(VDW )=762.259 E(ELEC)=-23579.606 | | E(HARM)=0.000 E(CDIH)=1.237 E(NOE )=9.936 E(SANI)=55.815 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14322.179 E(kin)=3368.016 temperature=199.033 | | Etotal =-17690.195 grad(E)=32.865 E(BOND)=1332.788 E(ANGL)=1350.565 | | E(DIHE)=2076.347 E(IMPR)=243.278 E(VDW )=743.151 E(ELEC)=-23510.472 | | E(HARM)=0.000 E(CDIH)=2.424 E(NOE )=12.660 E(SANI)=59.063 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-14348.118 E(kin)=3337.525 temperature=197.231 | | Etotal =-17685.643 grad(E)=31.851 E(BOND)=1587.496 E(ANGL)=1167.899 | | E(DIHE)=2067.336 E(IMPR)=270.187 E(VDW )=764.289 E(ELEC)=-23618.066 | | E(HARM)=0.000 E(CDIH)=7.675 E(NOE )=13.257 E(SANI)=54.282 | ------------------------------------------------------------------------------- NBONDS: found 756652 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-14371.875 E(kin)=3411.217 temperature=201.586 | | Etotal =-17783.092 grad(E)=32.129 E(BOND)=1415.878 E(ANGL)=1241.933 | | E(DIHE)=2070.483 E(IMPR)=269.234 E(VDW )=750.090 E(ELEC)=-23605.354 | | E(HARM)=0.000 E(CDIH)=2.703 E(NOE )=14.509 E(SANI)=57.431 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-14421.391 E(kin)=3305.213 temperature=195.321 | | Etotal =-17726.605 grad(E)=33.352 E(BOND)=1527.947 E(ANGL)=1294.694 | | E(DIHE)=2071.698 E(IMPR)=265.512 E(VDW )=758.275 E(ELEC)=-23715.095 | | E(HARM)=0.000 E(CDIH)=1.523 E(NOE )=11.716 E(SANI)=57.126 | ------------------------------------------------------------------------------- NBONDS: found 757584 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-14494.283 E(kin)=3658.532 temperature=216.201 | | Etotal =-18152.815 grad(E)=30.314 E(BOND)=1376.432 E(ANGL)=1104.352 | | E(DIHE)=2071.892 E(IMPR)=229.356 E(VDW )=761.416 E(ELEC)=-23767.667 | | E(HARM)=0.000 E(CDIH)=0.686 E(NOE )=16.413 E(SANI)=54.305 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 1.08100 (real) CNSsolve> if ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : 0.00955 0.00450 0.00022 ang. mom. [amu A/ps] : 153376.90690 179167.83278 252499.21901 kin. ener. [Kcal/mol] : 0.07562 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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)=-15172.787 E(kin)=2971.253 temperature=175.586 | | Etotal =-18144.040 grad(E)=30.320 E(BOND)=1376.432 E(ANGL)=1104.352 | | E(DIHE)=2071.892 E(IMPR)=229.356 E(VDW )=761.416 E(ELEC)=-23767.667 | | E(HARM)=0.000 E(CDIH)=0.686 E(NOE )=16.413 E(SANI)=63.080 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-15271.613 E(kin)=2889.649 temperature=170.764 | | Etotal =-18161.262 grad(E)=29.356 E(BOND)=1397.292 E(ANGL)=1040.490 | | E(DIHE)=2077.171 E(IMPR)=235.140 E(VDW )=787.094 E(ELEC)=-23775.173 | | E(HARM)=0.000 E(CDIH)=0.650 E(NOE )=12.818 E(SANI)=63.256 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-15301.373 E(kin)=3021.161 temperature=178.535 | | Etotal =-18322.534 grad(E)=28.150 E(BOND)=1241.191 E(ANGL)=1012.459 | | E(DIHE)=2080.134 E(IMPR)=209.754 E(VDW )=781.370 E(ELEC)=-23723.062 | | E(HARM)=0.000 E(CDIH)=1.016 E(NOE )=14.363 E(SANI)=60.242 | ------------------------------------------------------------------------------- NBONDS: found 757520 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-15306.688 E(kin)=2973.070 temperature=175.693 | | Etotal =-18279.758 grad(E)=27.943 E(BOND)=1342.726 E(ANGL)=970.228 | | E(DIHE)=2078.457 E(IMPR)=204.526 E(VDW )=774.482 E(ELEC)=-23725.870 | | E(HARM)=0.000 E(CDIH)=2.929 E(NOE )=12.071 E(SANI)=60.694 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-15310.288 E(kin)=2962.494 temperature=175.068 | | Etotal =-18272.781 grad(E)=28.915 E(BOND)=1209.037 E(ANGL)=1057.837 | | E(DIHE)=2078.573 E(IMPR)=210.773 E(VDW )=771.288 E(ELEC)=-23678.958 | | E(HARM)=0.000 E(CDIH)=2.048 E(NOE )=12.261 E(SANI)=64.359 | ------------------------------------------------------------------------------- NBONDS: found 757845 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-15325.256 E(kin)=2973.528 temperature=175.720 | | Etotal =-18298.784 grad(E)=28.183 E(BOND)=1332.733 E(ANGL)=959.768 | | E(DIHE)=2078.215 E(IMPR)=208.385 E(VDW )=766.504 E(ELEC)=-23722.150 | | E(HARM)=0.000 E(CDIH)=1.272 E(NOE )=14.562 E(SANI)=61.926 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-15350.318 E(kin)=3048.440 temperature=180.147 | | Etotal =-18398.758 grad(E)=27.954 E(BOND)=1207.943 E(ANGL)=1001.768 | | E(DIHE)=2079.328 E(IMPR)=208.237 E(VDW )=764.365 E(ELEC)=-23739.422 | | E(HARM)=0.000 E(CDIH)=1.984 E(NOE )=14.959 E(SANI)=62.080 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-15408.867 E(kin)=2947.081 temperature=174.158 | | Etotal =-18355.948 grad(E)=29.268 E(BOND)=1348.584 E(ANGL)=1021.442 | | E(DIHE)=2076.255 E(IMPR)=206.284 E(VDW )=756.623 E(ELEC)=-23837.268 | | E(HARM)=0.000 E(CDIH)=1.347 E(NOE )=12.469 E(SANI)=58.317 | ------------------------------------------------------------------------------- NBONDS: found 758281 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-15446.733 E(kin)=2970.043 temperature=175.514 | | Etotal =-18416.775 grad(E)=28.275 E(BOND)=1276.598 E(ANGL)=1038.670 | | E(DIHE)=2072.418 E(IMPR)=221.198 E(VDW )=762.736 E(ELEC)=-23858.598 | | E(HARM)=0.000 E(CDIH)=1.872 E(NOE )=12.055 E(SANI)=56.276 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 1.00294 (real) CNSsolve> if ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : -0.02412 -0.01150 -0.01451 ang. mom. [amu A/ps] : 92853.86520 22299.06383 100199.00584 kin. ener. [Kcal/mol] : 0.62733 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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)=-15873.934 E(kin)=2533.748 temperature=149.732 | | Etotal =-18407.682 grad(E)=28.285 E(BOND)=1276.598 E(ANGL)=1038.670 | | E(DIHE)=2072.418 E(IMPR)=221.198 E(VDW )=762.736 E(ELEC)=-23858.598 | | E(HARM)=0.000 E(CDIH)=1.872 E(NOE )=12.055 E(SANI)=65.369 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-16004.347 E(kin)=2596.105 temperature=153.417 | | Etotal =-18600.452 grad(E)=26.606 E(BOND)=1255.162 E(ANGL)=877.042 | | E(DIHE)=2067.609 E(IMPR)=186.717 E(VDW )=786.816 E(ELEC)=-23852.195 | | E(HARM)=0.000 E(CDIH)=1.219 E(NOE )=13.053 E(SANI)=64.125 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-16083.692 E(kin)=2625.358 temperature=155.145 | | Etotal =-18709.049 grad(E)=25.934 E(BOND)=1144.314 E(ANGL)=883.949 | | E(DIHE)=2069.833 E(IMPR)=192.391 E(VDW )=772.675 E(ELEC)=-23850.840 | | E(HARM)=0.000 E(CDIH)=0.509 E(NOE )=12.395 E(SANI)=65.725 | ------------------------------------------------------------------------------- NBONDS: found 758951 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-16132.012 E(kin)=2598.467 temperature=153.556 | | Etotal =-18730.479 grad(E)=25.523 E(BOND)=1188.735 E(ANGL)=836.591 | | E(DIHE)=2064.704 E(IMPR)=191.595 E(VDW )=761.526 E(ELEC)=-23850.602 | | E(HARM)=0.000 E(CDIH)=2.448 E(NOE )=12.945 E(SANI)=61.579 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-16177.714 E(kin)=2595.762 temperature=153.396 | | Etotal =-18773.476 grad(E)=26.274 E(BOND)=1120.461 E(ANGL)=898.339 | | E(DIHE)=2065.045 E(IMPR)=180.750 E(VDW )=749.215 E(ELEC)=-23865.104 | | E(HARM)=0.000 E(CDIH)=1.655 E(NOE )=14.026 E(SANI)=62.136 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-16216.289 E(kin)=2576.524 temperature=152.260 | | Etotal =-18792.813 grad(E)=25.351 E(BOND)=1186.656 E(ANGL)=843.471 | | E(DIHE)=2070.887 E(IMPR)=173.477 E(VDW )=758.161 E(ELEC)=-23896.223 | | E(HARM)=0.000 E(CDIH)=2.260 E(NOE )=10.329 E(SANI)=58.167 | ------------------------------------------------------------------------------- NBONDS: found 759450 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-16254.308 E(kin)=2644.523 temperature=156.278 | | Etotal =-18898.831 grad(E)=25.145 E(BOND)=1120.618 E(ANGL)=846.306 | | E(DIHE)=2077.860 E(IMPR)=175.945 E(VDW )=768.094 E(ELEC)=-23960.908 | | E(HARM)=0.000 E(CDIH)=2.272 E(NOE )=12.594 E(SANI)=58.387 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-16306.735 E(kin)=2539.816 temperature=150.090 | | Etotal =-18846.551 grad(E)=26.121 E(BOND)=1196.022 E(ANGL)=846.812 | | E(DIHE)=2084.546 E(IMPR)=185.419 E(VDW )=803.255 E(ELEC)=-24034.503 | | E(HARM)=0.000 E(CDIH)=1.196 E(NOE )=9.939 E(SANI)=60.764 | ------------------------------------------------------------------------------- NBONDS: found 760226 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-16347.806 E(kin)=2541.820 temperature=150.209 | | Etotal =-18889.626 grad(E)=25.857 E(BOND)=1194.119 E(ANGL)=847.980 | | E(DIHE)=2081.623 E(IMPR)=175.183 E(VDW )=819.600 E(ELEC)=-24079.069 | | E(HARM)=0.000 E(CDIH)=0.945 E(NOE )=10.072 E(SANI)=59.920 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 1.00139 (real) CNSsolve> if ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : 0.00136 -0.03600 -0.01941 ang. mom. [amu A/ps] :-102455.86140 -78875.01976 -23734.82588 kin. ener. [Kcal/mol] : 1.13623 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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)=-16787.747 E(kin)=2092.196 temperature=123.638 | | Etotal =-18879.944 grad(E)=25.861 E(BOND)=1194.119 E(ANGL)=847.980 | | E(DIHE)=2081.623 E(IMPR)=175.183 E(VDW )=819.600 E(ELEC)=-24079.069 | | E(HARM)=0.000 E(CDIH)=0.945 E(NOE )=10.072 E(SANI)=69.603 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-16908.221 E(kin)=2205.315 temperature=130.323 | | Etotal =-19113.537 grad(E)=24.234 E(BOND)=1085.850 E(ANGL)=756.406 | | E(DIHE)=2079.858 E(IMPR)=165.765 E(VDW )=800.559 E(ELEC)=-24080.600 | | E(HARM)=0.000 E(CDIH)=1.253 E(NOE )=8.081 E(SANI)=69.291 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-17008.748 E(kin)=2190.440 temperature=129.444 | | Etotal =-19199.188 grad(E)=23.669 E(BOND)=1064.426 E(ANGL)=765.011 | | E(DIHE)=2072.324 E(IMPR)=165.629 E(VDW )=792.273 E(ELEC)=-24139.477 | | E(HARM)=0.000 E(CDIH)=2.064 E(NOE )=9.975 E(SANI)=68.588 | ------------------------------------------------------------------------------- NBONDS: found 760607 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-17062.426 E(kin)=2172.876 temperature=128.406 | | Etotal =-19235.302 grad(E)=23.216 E(BOND)=1053.210 E(ANGL)=730.963 | | E(DIHE)=2066.564 E(IMPR)=157.825 E(VDW )=824.184 E(ELEC)=-24141.176 | | E(HARM)=0.000 E(CDIH)=1.818 E(NOE )=7.031 E(SANI)=64.279 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-17108.998 E(kin)=2151.557 temperature=127.146 | | Etotal =-19260.555 grad(E)=23.666 E(BOND)=1064.318 E(ANGL)=767.716 | | E(DIHE)=2061.821 E(IMPR)=153.292 E(VDW )=831.789 E(ELEC)=-24219.691 | | E(HARM)=0.000 E(CDIH)=1.357 E(NOE )=10.753 E(SANI)=68.090 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-17133.845 E(kin)=2153.818 temperature=127.280 | | Etotal =-19287.663 grad(E)=22.855 E(BOND)=1014.700 E(ANGL)=732.911 | | E(DIHE)=2063.779 E(IMPR)=162.566 E(VDW )=846.715 E(ELEC)=-24182.160 | | E(HARM)=0.000 E(CDIH)=0.976 E(NOE )=9.493 E(SANI)=63.358 | ------------------------------------------------------------------------------- NBONDS: found 761963 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-17154.007 E(kin)=2176.699 temperature=128.632 | | Etotal =-19330.706 grad(E)=23.167 E(BOND)=1063.328 E(ANGL)=728.539 | | E(DIHE)=2062.954 E(IMPR)=159.162 E(VDW )=858.701 E(ELEC)=-24279.335 | | E(HARM)=0.000 E(CDIH)=0.510 E(NOE )=9.264 E(SANI)=66.171 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-17194.162 E(kin)=2139.910 temperature=126.458 | | Etotal =-19334.072 grad(E)=23.390 E(BOND)=1048.919 E(ANGL)=729.564 | | E(DIHE)=2062.596 E(IMPR)=157.749 E(VDW )=879.529 E(ELEC)=-24286.411 | | E(HARM)=0.000 E(CDIH)=0.836 E(NOE )=10.032 E(SANI)=63.114 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-17219.157 E(kin)=2078.607 temperature=122.835 | | Etotal =-19297.764 grad(E)=23.985 E(BOND)=1096.822 E(ANGL)=755.383 | | E(DIHE)=2067.591 E(IMPR)=184.007 E(VDW )=894.364 E(ELEC)=-24372.625 | | E(HARM)=0.000 E(CDIH)=0.941 E(NOE )=10.688 E(SANI)=65.064 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 0.982681 (real) CNSsolve> if ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : -0.00017 0.00374 0.01313 ang. mom. [amu A/ps] : 48677.88543 69134.25787 -70200.16782 kin. ener. [Kcal/mol] : 0.12645 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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)=-17577.748 E(kin)=1709.503 temperature=101.023 | | Etotal =-19287.250 grad(E)=23.997 E(BOND)=1096.822 E(ANGL)=755.383 | | E(DIHE)=2067.591 E(IMPR)=184.007 E(VDW )=894.364 E(ELEC)=-24372.625 | | E(HARM)=0.000 E(CDIH)=0.941 E(NOE )=10.688 E(SANI)=75.577 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-17720.984 E(kin)=1816.607 temperature=107.352 | | Etotal =-19537.591 grad(E)=21.633 E(BOND)=944.272 E(ANGL)=660.893 | | E(DIHE)=2063.984 E(IMPR)=155.700 E(VDW )=897.674 E(ELEC)=-24344.519 | | E(HARM)=0.000 E(CDIH)=1.041 E(NOE )=9.990 E(SANI)=73.373 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-17838.205 E(kin)=1785.049 temperature=105.487 | | Etotal =-19623.254 grad(E)=21.533 E(BOND)=1022.990 E(ANGL)=638.918 | | E(DIHE)=2066.049 E(IMPR)=144.803 E(VDW )=896.904 E(ELEC)=-24475.640 | | E(HARM)=0.000 E(CDIH)=0.787 E(NOE )=9.220 E(SANI)=72.716 | ------------------------------------------------------------------------------- NBONDS: found 763532 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-17928.341 E(kin)=1789.714 temperature=105.763 | | Etotal =-19718.055 grad(E)=20.775 E(BOND)=930.057 E(ANGL)=632.059 | | E(DIHE)=2063.823 E(IMPR)=145.573 E(VDW )=883.277 E(ELEC)=-24449.945 | | E(HARM)=0.000 E(CDIH)=0.536 E(NOE )=8.458 E(SANI)=68.107 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-17997.887 E(kin)=1742.450 temperature=102.970 | | Etotal =-19740.337 grad(E)=21.420 E(BOND)=976.359 E(ANGL)=642.408 | | E(DIHE)=2062.016 E(IMPR)=144.346 E(VDW )=874.189 E(ELEC)=-24522.381 | | E(HARM)=0.000 E(CDIH)=0.835 E(NOE )=8.892 E(SANI)=72.997 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-18046.480 E(kin)=1740.040 temperature=102.828 | | Etotal =-19786.520 grad(E)=20.409 E(BOND)=906.529 E(ANGL)=612.708 | | E(DIHE)=2062.907 E(IMPR)=138.054 E(VDW )=888.376 E(ELEC)=-24473.254 | | E(HARM)=0.000 E(CDIH)=1.229 E(NOE )=7.105 E(SANI)=69.827 | ------------------------------------------------------------------------------- NBONDS: found 764248 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-18071.354 E(kin)=1726.760 temperature=102.043 | | Etotal =-19798.113 grad(E)=20.701 E(BOND)=965.666 E(ANGL)=609.627 | | E(DIHE)=2069.095 E(IMPR)=136.553 E(VDW )=913.391 E(ELEC)=-24576.310 | | E(HARM)=0.000 E(CDIH)=0.319 E(NOE )=7.023 E(SANI)=76.523 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-18099.545 E(kin)=1722.956 temperature=101.818 | | Etotal =-19822.501 grad(E)=20.736 E(BOND)=922.194 E(ANGL)=616.583 | | E(DIHE)=2066.396 E(IMPR)=135.859 E(VDW )=929.128 E(ELEC)=-24575.458 | | E(HARM)=0.000 E(CDIH)=0.966 E(NOE )=7.320 E(SANI)=74.511 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-18129.585 E(kin)=1662.938 temperature=98.271 | | Etotal =-19792.523 grad(E)=21.593 E(BOND)=980.689 E(ANGL)=657.227 | | E(DIHE)=2066.111 E(IMPR)=142.923 E(VDW )=933.887 E(ELEC)=-24656.686 | | E(HARM)=0.000 E(CDIH)=0.604 E(NOE )=8.427 E(SANI)=74.297 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 0.982712 (real) CNSsolve> if ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : -0.00933 -0.01309 -0.00666 ang. mom. [amu A/ps] :-187266.45978 6855.21175 -42826.17787 kin. ener. [Kcal/mol] : 0.20541 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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)=-18519.461 E(kin)=1261.057 temperature=74.522 | | Etotal =-19780.518 grad(E)=21.600 E(BOND)=980.689 E(ANGL)=657.227 | | E(DIHE)=2066.111 E(IMPR)=142.923 E(VDW )=933.887 E(ELEC)=-24656.686 | | E(HARM)=0.000 E(CDIH)=0.604 E(NOE )=8.427 E(SANI)=86.302 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-18639.478 E(kin)=1379.439 temperature=81.518 | | Etotal =-20018.917 grad(E)=19.293 E(BOND)=841.595 E(ANGL)=559.021 | | E(DIHE)=2068.312 E(IMPR)=123.839 E(VDW )=911.485 E(ELEC)=-24617.244 | | E(HARM)=0.000 E(CDIH)=0.781 E(NOE )=4.986 E(SANI)=88.308 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-18748.691 E(kin)=1354.917 temperature=80.069 | | Etotal =-20103.608 grad(E)=19.064 E(BOND)=888.023 E(ANGL)=540.253 | | E(DIHE)=2066.711 E(IMPR)=127.433 E(VDW )=886.802 E(ELEC)=-24701.027 | | E(HARM)=0.000 E(CDIH)=0.337 E(NOE )=6.478 E(SANI)=81.381 | ------------------------------------------------------------------------------- NBONDS: found 764908 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-18835.032 E(kin)=1360.306 temperature=80.387 | | Etotal =-20195.338 grad(E)=18.418 E(BOND)=834.136 E(ANGL)=529.623 | | E(DIHE)=2054.461 E(IMPR)=123.615 E(VDW )=900.307 E(ELEC)=-24720.729 | | E(HARM)=0.000 E(CDIH)=0.726 E(NOE )=6.098 E(SANI)=76.427 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-18895.976 E(kin)=1333.409 temperature=78.798 | | Etotal =-20229.385 grad(E)=18.562 E(BOND)=857.693 E(ANGL)=538.421 | | E(DIHE)=2050.304 E(IMPR)=120.821 E(VDW )=931.054 E(ELEC)=-24815.448 | | E(HARM)=0.000 E(CDIH)=1.223 E(NOE )=8.988 E(SANI)=77.559 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-18941.996 E(kin)=1319.521 temperature=77.977 | | Etotal =-20261.517 grad(E)=18.164 E(BOND)=826.661 E(ANGL)=542.959 | | E(DIHE)=2048.480 E(IMPR)=115.104 E(VDW )=933.133 E(ELEC)=-24814.365 | | E(HARM)=0.000 E(CDIH)=0.645 E(NOE )=8.085 E(SANI)=77.781 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-18986.612 E(kin)=1321.652 temperature=78.103 | | Etotal =-20308.264 grad(E)=18.235 E(BOND)=844.831 E(ANGL)=518.101 | | E(DIHE)=2047.805 E(IMPR)=118.833 E(VDW )=947.356 E(ELEC)=-24872.882 | | E(HARM)=0.000 E(CDIH)=1.023 E(NOE )=8.158 E(SANI)=78.510 | ------------------------------------------------------------------------------- NBONDS: found 765866 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-19023.974 E(kin)=1296.756 temperature=76.632 | | Etotal =-20320.730 grad(E)=18.168 E(BOND)=837.498 E(ANGL)=500.762 | | E(DIHE)=2044.322 E(IMPR)=124.702 E(VDW )=966.862 E(ELEC)=-24879.988 | | E(HARM)=0.000 E(CDIH)=0.804 E(NOE )=6.852 E(SANI)=77.457 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-19041.437 E(kin)=1231.745 temperature=72.790 | | Etotal =-20273.183 grad(E)=19.026 E(BOND)=853.172 E(ANGL)=542.391 | | E(DIHE)=2048.206 E(IMPR)=133.058 E(VDW )=980.082 E(ELEC)=-24916.843 | | E(HARM)=0.000 E(CDIH)=0.383 E(NOE )=8.268 E(SANI)=78.100 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 0.970532 (real) CNSsolve> if ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : -0.01068 0.00249 0.00214 ang. mom. [amu A/ps] : 63853.88102 24970.91149 -20988.81030 kin. ener. [Kcal/mol] : 0.08465 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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)=-19428.507 E(kin)=832.055 temperature=49.170 | | Etotal =-20260.563 grad(E)=19.036 E(BOND)=853.172 E(ANGL)=542.391 | | E(DIHE)=2048.206 E(IMPR)=133.058 E(VDW )=980.082 E(ELEC)=-24916.843 | | E(HARM)=0.000 E(CDIH)=0.383 E(NOE )=8.268 E(SANI)=90.720 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-19548.829 E(kin)=963.733 temperature=56.952 | | Etotal =-20512.562 grad(E)=16.034 E(BOND)=771.305 E(ANGL)=437.515 | | E(DIHE)=2043.347 E(IMPR)=123.408 E(VDW )=963.280 E(ELEC)=-24946.809 | | E(HARM)=0.000 E(CDIH)=0.771 E(NOE )=7.086 E(SANI)=87.534 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-19657.944 E(kin)=921.338 temperature=54.446 | | Etotal =-20579.282 grad(E)=16.286 E(BOND)=793.594 E(ANGL)=445.410 | | E(DIHE)=2043.575 E(IMPR)=115.409 E(VDW )=943.634 E(ELEC)=-25013.009 | | E(HARM)=0.000 E(CDIH)=0.807 E(NOE )=7.172 E(SANI)=84.126 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-19746.543 E(kin)=924.303 temperature=54.622 | | Etotal =-20670.846 grad(E)=15.284 E(BOND)=747.337 E(ANGL)=438.697 | | E(DIHE)=2043.598 E(IMPR)=105.671 E(VDW )=951.748 E(ELEC)=-25046.830 | | E(HARM)=0.000 E(CDIH)=0.675 E(NOE )=7.031 E(SANI)=81.226 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-19810.276 E(kin)=896.955 temperature=53.006 | | Etotal =-20707.231 grad(E)=15.399 E(BOND)=761.807 E(ANGL)=415.485 | | E(DIHE)=2040.136 E(IMPR)=107.852 E(VDW )=979.556 E(ELEC)=-25099.713 | | E(HARM)=0.000 E(CDIH)=0.613 E(NOE )=7.761 E(SANI)=79.272 | ------------------------------------------------------------------------------- NBONDS: found 767145 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-19853.679 E(kin)=885.744 temperature=52.343 | | Etotal =-20739.422 grad(E)=14.988 E(BOND)=721.276 E(ANGL)=424.838 | | E(DIHE)=2040.321 E(IMPR)=106.393 E(VDW )=990.379 E(ELEC)=-25107.072 | | E(HARM)=0.000 E(CDIH)=0.527 E(NOE )=6.017 E(SANI)=77.900 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-19886.124 E(kin)=870.811 temperature=51.461 | | Etotal =-20756.935 grad(E)=15.035 E(BOND)=748.410 E(ANGL)=408.183 | | E(DIHE)=2044.906 E(IMPR)=111.484 E(VDW )=1004.712 E(ELEC)=-25163.394 | | E(HARM)=0.000 E(CDIH)=0.407 E(NOE )=6.065 E(SANI)=82.293 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-19908.724 E(kin)=883.196 temperature=52.192 | | Etotal =-20791.920 grad(E)=14.675 E(BOND)=724.160 E(ANGL)=404.238 | | E(DIHE)=2042.938 E(IMPR)=103.350 E(VDW )=1030.076 E(ELEC)=-25187.220 | | E(HARM)=0.000 E(CDIH)=0.326 E(NOE )=5.031 E(SANI)=85.181 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-19923.644 E(kin)=817.772 temperature=48.326 | | Etotal =-20741.415 grad(E)=15.879 E(BOND)=760.785 E(ANGL)=445.159 | | E(DIHE)=2042.110 E(IMPR)=108.700 E(VDW )=1049.774 E(ELEC)=-25241.745 | | E(HARM)=0.000 E(CDIH)=0.652 E(NOE )=6.408 E(SANI)=86.739 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 0.966523 (real) CNSsolve> if ($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 5677 SELRPN: 2282 atoms have been selected out of 5677 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5677 SELRPN: 0 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 SELRPN: 134 atoms have been selected out of 5677 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5677 atoms have been selected out of 5677 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] : 0.01063 -1.07495 -0.57128 velocity [A/ps] : 0.00077 0.00692 0.00273 ang. mom. [amu A/ps] : 46337.25509 -47320.98018 -15607.08690 kin. ener. [Kcal/mol] : 0.03793 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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)=-20290.650 E(kin)=436.750 temperature=25.810 | | Etotal =-20727.399 grad(E)=15.897 E(BOND)=760.785 E(ANGL)=445.159 | | E(DIHE)=2042.110 E(IMPR)=108.700 E(VDW )=1049.774 E(ELEC)=-25241.745 | | E(HARM)=0.000 E(CDIH)=0.652 E(NOE )=6.408 E(SANI)=100.755 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-20421.955 E(kin)=554.524 temperature=32.770 | | Etotal =-20976.479 grad(E)=12.271 E(BOND)=661.824 E(ANGL)=344.723 | | E(DIHE)=2044.415 E(IMPR)=97.923 E(VDW )=1026.857 E(ELEC)=-25252.359 | | E(HARM)=0.000 E(CDIH)=0.553 E(NOE )=5.314 E(SANI)=94.270 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-20534.010 E(kin)=509.265 temperature=30.095 | | Etotal =-21043.275 grad(E)=12.145 E(BOND)=691.054 E(ANGL)=327.170 | | E(DIHE)=2042.612 E(IMPR)=98.583 E(VDW )=1011.497 E(ELEC)=-25310.399 | | E(HARM)=0.000 E(CDIH)=0.603 E(NOE )=6.293 E(SANI)=89.313 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-20624.375 E(kin)=501.903 temperature=29.660 | | Etotal =-21126.278 grad(E)=11.530 E(BOND)=634.565 E(ANGL)=321.052 | | E(DIHE)=2040.124 E(IMPR)=92.506 E(VDW )=1012.863 E(ELEC)=-25317.639 | | E(HARM)=0.000 E(CDIH)=0.746 E(NOE )=5.564 E(SANI)=83.942 | ------------------------------------------------------------------------------- NBONDS: found 769133 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-20691.819 E(kin)=478.072 temperature=28.252 | | Etotal =-21169.892 grad(E)=11.099 E(BOND)=648.552 E(ANGL)=305.659 | | E(DIHE)=2036.475 E(IMPR)=92.183 E(VDW )=1025.371 E(ELEC)=-25369.627 | | E(HARM)=0.000 E(CDIH)=0.603 E(NOE )=6.017 E(SANI)=84.876 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-20735.152 E(kin)=464.595 temperature=27.455 | | Etotal =-21199.747 grad(E)=10.645 E(BOND)=628.731 E(ANGL)=308.628 | | E(DIHE)=2036.408 E(IMPR)=91.129 E(VDW )=1029.589 E(ELEC)=-25385.353 | | E(HARM)=0.000 E(CDIH)=0.647 E(NOE )=5.407 E(SANI)=85.068 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-20765.797 E(kin)=443.087 temperature=26.184 | | Etotal =-21208.884 grad(E)=10.952 E(BOND)=654.548 E(ANGL)=303.889 | | E(DIHE)=2033.827 E(IMPR)=92.844 E(VDW )=1046.012 E(ELEC)=-25432.427 | | E(HARM)=0.000 E(CDIH)=0.587 E(NOE )=6.457 E(SANI)=85.379 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-20786.768 E(kin)=449.941 temperature=26.589 | | Etotal =-21236.709 grad(E)=10.325 E(BOND)=625.763 E(ANGL)=292.271 | | E(DIHE)=2031.512 E(IMPR)=93.589 E(VDW )=1070.970 E(ELEC)=-25445.092 | | E(HARM)=0.000 E(CDIH)=0.708 E(NOE )=6.889 E(SANI)=86.681 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-20798.063 E(kin)=407.073 temperature=24.056 | | Etotal =-21205.136 grad(E)=11.373 E(BOND)=647.800 E(ANGL)=315.323 | | E(DIHE)=2032.844 E(IMPR)=96.950 E(VDW )=1086.661 E(ELEC)=-25481.335 | | E(HARM)=0.000 E(CDIH)=0.650 E(NOE )=7.341 E(SANI)=88.629 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.01063 -1.07495 -0.57128 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 $CRITICAL set to 0.962239 (real) CNSsolve> if ($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 5677 CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 17007 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21205.136 grad(E)=11.373 E(BOND)=647.800 E(ANGL)=315.323 | | E(DIHE)=2032.844 E(IMPR)=96.950 E(VDW )=1086.661 E(ELEC)=-25481.335 | | E(HARM)=0.000 E(CDIH)=0.650 E(NOE )=7.341 E(SANI)=88.629 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21216.271 grad(E)=10.897 E(BOND)=643.749 E(ANGL)=309.412 | | E(DIHE)=2032.811 E(IMPR)=96.004 E(VDW )=1086.597 E(ELEC)=-25481.424 | | E(HARM)=0.000 E(CDIH)=0.648 E(NOE )=7.337 E(SANI)=88.595 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-21294.572 grad(E)=7.983 E(BOND)=613.725 E(ANGL)=266.778 | | E(DIHE)=2032.564 E(IMPR)=92.269 E(VDW )=1086.083 E(ELEC)=-25482.228 | | E(HARM)=0.000 E(CDIH)=0.631 E(NOE )=7.301 E(SANI)=88.306 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-21338.100 grad(E)=10.787 E(BOND)=590.495 E(ANGL)=238.547 | | E(DIHE)=2032.351 E(IMPR)=102.608 E(VDW )=1085.538 E(ELEC)=-25483.427 | | E(HARM)=0.000 E(CDIH)=0.614 E(NOE )=7.251 E(SANI)=87.924 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-21022.632 grad(E)=48.564 E(BOND)=581.993 E(ANGL)=256.426 | | E(DIHE)=2032.150 E(IMPR)=412.611 E(VDW )=1084.164 E(ELEC)=-25484.926 | | E(HARM)=0.000 E(CDIH)=0.563 E(NOE )=7.113 E(SANI)=87.275 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-21363.487 grad(E)=6.699 E(BOND)=583.114 E(ANGL)=233.861 | | E(DIHE)=2032.276 E(IMPR)=90.262 E(VDW )=1085.160 E(ELEC)=-25483.749 | | E(HARM)=0.000 E(CDIH)=0.599 E(NOE )=7.220 E(SANI)=87.772 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-21380.349 grad(E)=5.149 E(BOND)=576.063 E(ANGL)=228.629 | | E(DIHE)=2032.176 E(IMPR)=86.628 E(VDW )=1084.782 E(ELEC)=-25484.105 | | E(HARM)=0.000 E(CDIH)=0.583 E(NOE )=7.194 E(SANI)=87.699 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21399.013 grad(E)=6.297 E(BOND)=562.224 E(ANGL)=220.324 | | E(DIHE)=2031.936 E(IMPR)=92.461 E(VDW )=1083.882 E(ELEC)=-25485.042 | | E(HARM)=0.000 E(CDIH)=0.546 E(NOE )=7.130 E(SANI)=87.527 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-21429.663 grad(E)=3.941 E(BOND)=549.123 E(ANGL)=214.866 | | E(DIHE)=2031.802 E(IMPR)=83.005 E(VDW )=1082.486 E(ELEC)=-25485.896 | | E(HARM)=0.000 E(CDIH)=0.507 E(NOE )=7.036 E(SANI)=87.409 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21429.673 grad(E)=3.868 E(BOND)=549.208 E(ANGL)=214.818 | | E(DIHE)=2031.803 E(IMPR)=82.914 E(VDW )=1082.508 E(ELEC)=-25485.881 | | E(HARM)=0.000 E(CDIH)=0.508 E(NOE )=7.037 E(SANI)=87.411 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-21445.629 grad(E)=3.521 E(BOND)=543.167 E(ANGL)=207.959 | | E(DIHE)=2032.013 E(IMPR)=81.666 E(VDW )=1081.417 E(ELEC)=-25486.803 | | E(HARM)=0.000 E(CDIH)=0.523 E(NOE )=7.009 E(SANI)=87.421 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21448.381 grad(E)=5.171 E(BOND)=541.443 E(ANGL)=205.880 | | E(DIHE)=2032.153 E(IMPR)=83.779 E(VDW )=1080.782 E(ELEC)=-25487.378 | | E(HARM)=0.000 E(CDIH)=0.533 E(NOE )=6.993 E(SANI)=87.432 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-21433.092 grad(E)=13.412 E(BOND)=542.067 E(ANGL)=205.149 | | E(DIHE)=2032.152 E(IMPR)=103.128 E(VDW )=1078.948 E(ELEC)=-25489.435 | | E(HARM)=0.000 E(CDIH)=0.575 E(NOE )=6.964 E(SANI)=87.362 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21455.024 grad(E)=3.420 E(BOND)=540.344 E(ANGL)=204.195 | | E(DIHE)=2032.146 E(IMPR)=81.369 E(VDW )=1080.096 E(ELEC)=-25488.106 | | E(HARM)=0.000 E(CDIH)=0.547 E(NOE )=6.982 E(SANI)=87.404 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-21459.647 grad(E)=2.365 E(BOND)=539.323 E(ANGL)=202.920 | | E(DIHE)=2032.115 E(IMPR)=79.832 E(VDW )=1079.687 E(ELEC)=-25488.420 | | E(HARM)=0.000 E(CDIH)=0.552 E(NOE )=6.981 E(SANI)=87.363 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21462.228 grad(E)=2.903 E(BOND)=538.369 E(ANGL)=201.800 | | E(DIHE)=2032.074 E(IMPR)=80.474 E(VDW )=1079.097 E(ELEC)=-25488.888 | | E(HARM)=0.000 E(CDIH)=0.560 E(NOE )=6.981 E(SANI)=87.305 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-21468.002 grad(E)=2.955 E(BOND)=536.539 E(ANGL)=200.679 | | E(DIHE)=2031.885 E(IMPR)=79.875 E(VDW )=1078.210 E(ELEC)=-25489.937 | | E(HARM)=0.000 E(CDIH)=0.565 E(NOE )=6.988 E(SANI)=87.194 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21468.083 grad(E)=3.321 E(BOND)=536.414 E(ANGL)=200.710 | | E(DIHE)=2031.861 E(IMPR)=80.177 E(VDW )=1078.097 E(ELEC)=-25490.076 | | E(HARM)=0.000 E(CDIH)=0.565 E(NOE )=6.989 E(SANI)=87.180 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-21469.546 grad(E)=4.912 E(BOND)=535.773 E(ANGL)=200.875 | | E(DIHE)=2031.759 E(IMPR)=82.041 E(VDW )=1076.985 E(ELEC)=-25491.542 | | E(HARM)=0.000 E(CDIH)=0.568 E(NOE )=6.993 E(SANI)=87.001 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21471.428 grad(E)=2.436 E(BOND)=535.792 E(ANGL)=200.467 | | E(DIHE)=2031.801 E(IMPR)=79.341 E(VDW )=1077.451 E(ELEC)=-25490.914 | | E(HARM)=0.000 E(CDIH)=0.567 E(NOE )=6.991 E(SANI)=87.077 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-21474.696 grad(E)=2.079 E(BOND)=534.980 E(ANGL)=199.806 | | E(DIHE)=2031.795 E(IMPR)=78.682 E(VDW )=1077.001 E(ELEC)=-25491.556 | | E(HARM)=0.000 E(CDIH)=0.565 E(NOE )=6.991 E(SANI)=87.040 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =-21482.143 grad(E)=2.488 E(BOND)=533.631 E(ANGL)=199.399 | | E(DIHE)=2031.790 E(IMPR)=78.465 E(VDW )=1074.920 E(ELEC)=-25494.768 | | E(HARM)=0.000 E(CDIH)=0.556 E(NOE )=6.994 E(SANI)=86.870 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21491.566 grad(E)=3.918 E(BOND)=533.245 E(ANGL)=198.553 | | E(DIHE)=2031.701 E(IMPR)=78.423 E(VDW )=1072.229 E(ELEC)=-25499.992 | | E(HARM)=0.000 E(CDIH)=0.557 E(NOE )=6.983 E(SANI)=86.736 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21491.705 grad(E)=3.489 E(BOND)=532.990 E(ANGL)=198.261 | | E(DIHE)=2031.707 E(IMPR)=77.985 E(VDW )=1072.493 E(ELEC)=-25499.432 | | E(HARM)=0.000 E(CDIH)=0.556 E(NOE )=6.984 E(SANI)=86.749 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21477.553 grad(E)=11.719 E(BOND)=535.273 E(ANGL)=200.855 | | E(DIHE)=2031.437 E(IMPR)=94.847 E(VDW )=1070.345 E(ELEC)=-25504.497 | | E(HARM)=0.000 E(CDIH)=0.549 E(NOE )=6.977 E(SANI)=86.661 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21494.454 grad(E)=2.310 E(BOND)=533.211 E(ANGL)=198.459 | | E(DIHE)=2031.625 E(IMPR)=77.055 E(VDW )=1071.831 E(ELEC)=-25500.891 | | E(HARM)=0.000 E(CDIH)=0.554 E(NOE )=6.981 E(SANI)=86.721 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21496.651 grad(E)=2.004 E(BOND)=532.978 E(ANGL)=198.164 | | E(DIHE)=2031.624 E(IMPR)=76.589 E(VDW )=1071.480 E(ELEC)=-25501.717 | | E(HARM)=0.000 E(CDIH)=0.550 E(NOE )=6.978 E(SANI)=86.702 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-21502.157 grad(E)=2.654 E(BOND)=533.429 E(ANGL)=198.807 | | E(DIHE)=2031.630 E(IMPR)=76.387 E(VDW )=1069.705 E(ELEC)=-25506.217 | | E(HARM)=0.000 E(CDIH)=0.529 E(NOE )=6.965 E(SANI)=86.609 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-21503.821 grad(E)=6.813 E(BOND)=534.876 E(ANGL)=199.433 | | E(DIHE)=2031.504 E(IMPR)=81.200 E(VDW )=1067.580 E(ELEC)=-25512.335 | | E(HARM)=0.000 E(CDIH)=0.509 E(NOE )=6.942 E(SANI)=86.470 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-21506.474 grad(E)=3.652 E(BOND)=533.879 E(ANGL)=198.692 | | E(DIHE)=2031.555 E(IMPR)=76.590 E(VDW )=1068.465 E(ELEC)=-25509.651 | | E(HARM)=0.000 E(CDIH)=0.517 E(NOE )=6.951 E(SANI)=86.528 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-21512.300 grad(E)=2.509 E(BOND)=534.232 E(ANGL)=198.265 | | E(DIHE)=2031.474 E(IMPR)=75.865 E(VDW )=1067.215 E(ELEC)=-25513.293 | | E(HARM)=0.000 E(CDIH)=0.507 E(NOE )=6.941 E(SANI)=86.494 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21513.110 grad(E)=3.297 E(BOND)=534.733 E(ANGL)=198.447 | | E(DIHE)=2031.434 E(IMPR)=77.007 E(VDW )=1066.597 E(ELEC)=-25515.242 | | E(HARM)=0.000 E(CDIH)=0.502 E(NOE )=6.937 E(SANI)=86.477 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-21520.658 grad(E)=2.060 E(BOND)=535.479 E(ANGL)=198.394 | | E(DIHE)=2031.288 E(IMPR)=75.064 E(VDW )=1065.217 E(ELEC)=-25519.957 | | E(HARM)=0.000 E(CDIH)=0.495 E(NOE )=6.925 E(SANI)=86.436 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21522.075 grad(E)=2.603 E(BOND)=536.604 E(ANGL)=199.211 | | E(DIHE)=2031.198 E(IMPR)=75.721 E(VDW )=1064.424 E(ELEC)=-25523.057 | | E(HARM)=0.000 E(CDIH)=0.492 E(NOE )=6.920 E(SANI)=86.413 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-21529.596 grad(E)=2.640 E(BOND)=536.525 E(ANGL)=198.655 | | E(DIHE)=2031.084 E(IMPR)=75.215 E(VDW )=1063.080 E(ELEC)=-25527.914 | | E(HARM)=0.000 E(CDIH)=0.495 E(NOE )=6.908 E(SANI)=86.355 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-21530.713 grad(E)=3.831 E(BOND)=537.228 E(ANGL)=199.114 | | E(DIHE)=2031.027 E(IMPR)=76.391 E(VDW )=1062.432 E(ELEC)=-25530.631 | | E(HARM)=0.000 E(CDIH)=0.497 E(NOE )=6.903 E(SANI)=86.326 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-21528.294 grad(E)=7.866 E(BOND)=540.649 E(ANGL)=201.183 | | E(DIHE)=2030.699 E(IMPR)=82.964 E(VDW )=1060.887 E(ELEC)=-25538.289 | | E(HARM)=0.000 E(CDIH)=0.510 E(NOE )=6.884 E(SANI)=86.219 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-21534.502 grad(E)=2.731 E(BOND)=538.226 E(ANGL)=199.562 | | E(DIHE)=2030.879 E(IMPR)=75.474 E(VDW )=1061.681 E(ELEC)=-25533.997 | | E(HARM)=0.000 E(CDIH)=0.502 E(NOE )=6.894 E(SANI)=86.277 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-21537.600 grad(E)=1.958 E(BOND)=538.375 E(ANGL)=199.176 | | E(DIHE)=2030.851 E(IMPR)=74.545 E(VDW )=1061.289 E(ELEC)=-25535.470 | | E(HARM)=0.000 E(CDIH)=0.506 E(NOE )=6.886 E(SANI)=86.241 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-21539.613 grad(E)=2.434 E(BOND)=539.121 E(ANGL)=199.058 | | E(DIHE)=2030.808 E(IMPR)=75.076 E(VDW )=1060.699 E(ELEC)=-25537.946 | | E(HARM)=0.000 E(CDIH)=0.514 E(NOE )=6.873 E(SANI)=86.183 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-21544.582 grad(E)=1.709 E(BOND)=539.413 E(ANGL)=198.318 | | E(DIHE)=2030.724 E(IMPR)=73.968 E(VDW )=1059.975 E(ELEC)=-25540.488 | | E(HARM)=0.000 E(CDIH)=0.521 E(NOE )=6.854 E(SANI)=86.133 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21544.872 grad(E)=2.078 E(BOND)=539.771 E(ANGL)=198.441 | | E(DIHE)=2030.700 E(IMPR)=74.210 E(VDW )=1059.782 E(ELEC)=-25541.265 | | E(HARM)=0.000 E(CDIH)=0.523 E(NOE )=6.848 E(SANI)=86.119 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-21544.539 grad(E)=5.703 E(BOND)=539.713 E(ANGL)=197.829 | | E(DIHE)=2030.612 E(IMPR)=77.971 E(VDW )=1059.220 E(ELEC)=-25543.267 | | E(HARM)=0.000 E(CDIH)=0.530 E(NOE )=6.824 E(SANI)=86.031 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21546.691 grad(E)=2.543 E(BOND)=539.589 E(ANGL)=197.908 | | E(DIHE)=2030.656 E(IMPR)=74.447 E(VDW )=1059.495 E(ELEC)=-25542.225 | | E(HARM)=0.000 E(CDIH)=0.526 E(NOE )=6.836 E(SANI)=86.076 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0000 ----------------------- | Etotal =-21549.699 grad(E)=1.809 E(BOND)=539.065 E(ANGL)=197.266 | | E(DIHE)=2030.595 E(IMPR)=73.928 E(VDW )=1059.192 E(ELEC)=-25543.142 | | E(HARM)=0.000 E(CDIH)=0.525 E(NOE )=6.825 E(SANI)=86.047 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21551.934 grad(E)=1.882 E(BOND)=538.880 E(ANGL)=197.111 | | E(DIHE)=2030.494 E(IMPR)=74.401 E(VDW )=1058.714 E(ELEC)=-25544.863 | | E(HARM)=0.000 E(CDIH)=0.524 E(NOE )=6.806 E(SANI)=85.999 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0001 ----------------------- | Etotal =-21556.336 grad(E)=1.606 E(BOND)=537.618 E(ANGL)=196.318 | | E(DIHE)=2030.409 E(IMPR)=74.160 E(VDW )=1058.431 E(ELEC)=-25546.457 | | E(HARM)=0.000 E(CDIH)=0.509 E(NOE )=6.783 E(SANI)=85.893 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21558.435 grad(E)=2.687 E(BOND)=536.968 E(ANGL)=196.447 | | E(DIHE)=2030.309 E(IMPR)=75.189 E(VDW )=1058.193 E(ELEC)=-25548.546 | | E(HARM)=0.000 E(CDIH)=0.490 E(NOE )=6.754 E(SANI)=85.761 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0001 ----------------------- | Etotal =-21551.605 grad(E)=9.140 E(BOND)=536.472 E(ANGL)=197.825 | | E(DIHE)=2030.257 E(IMPR)=85.660 E(VDW )=1058.187 E(ELEC)=-25552.707 | | E(HARM)=0.000 E(CDIH)=0.458 E(NOE )=6.691 E(SANI)=85.550 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21560.562 grad(E)=2.449 E(BOND)=536.512 E(ANGL)=196.544 | | E(DIHE)=2030.289 E(IMPR)=74.964 E(VDW )=1058.137 E(ELEC)=-25549.910 | | E(HARM)=0.000 E(CDIH)=0.479 E(NOE )=6.733 E(SANI)=85.689 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0000 ----------------------- | Etotal =-21563.262 grad(E)=1.681 E(BOND)=535.853 E(ANGL)=196.243 | | E(DIHE)=2030.228 E(IMPR)=74.487 E(VDW )=1058.182 E(ELEC)=-25551.077 | | E(HARM)=0.000 E(CDIH)=0.472 E(NOE )=6.709 E(SANI)=85.640 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21564.350 grad(E)=2.167 E(BOND)=535.416 E(ANGL)=196.329 | | E(DIHE)=2030.163 E(IMPR)=75.151 E(VDW )=1058.281 E(ELEC)=-25552.423 | | E(HARM)=0.000 E(CDIH)=0.465 E(NOE )=6.683 E(SANI)=85.585 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-21567.866 grad(E)=1.391 E(BOND)=534.891 E(ANGL)=196.308 | | E(DIHE)=2030.099 E(IMPR)=74.359 E(VDW )=1058.509 E(ELEC)=-25554.664 | | E(HARM)=0.000 E(CDIH)=0.465 E(NOE )=6.635 E(SANI)=85.532 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-21568.008 grad(E)=1.619 E(BOND)=534.908 E(ANGL)=196.492 | | E(DIHE)=2030.085 E(IMPR)=74.529 E(VDW )=1058.581 E(ELEC)=-25555.212 | | E(HARM)=0.000 E(CDIH)=0.465 E(NOE )=6.624 E(SANI)=85.520 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-21570.265 grad(E)=2.359 E(BOND)=534.325 E(ANGL)=195.855 | | E(DIHE)=2030.033 E(IMPR)=74.723 E(VDW )=1058.742 E(ELEC)=-25556.556 | | E(HARM)=0.000 E(CDIH)=0.469 E(NOE )=6.586 E(SANI)=85.558 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21570.315 grad(E)=2.738 E(BOND)=534.279 E(ANGL)=195.813 | | E(DIHE)=2030.025 E(IMPR)=74.966 E(VDW )=1058.775 E(ELEC)=-25556.787 | | E(HARM)=0.000 E(CDIH)=0.469 E(NOE )=6.580 E(SANI)=85.565 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0000 ----------------------- | Etotal =-21572.998 grad(E)=1.445 E(BOND)=534.184 E(ANGL)=195.501 | | E(DIHE)=2030.004 E(IMPR)=74.070 E(VDW )=1059.026 E(ELEC)=-25558.379 | | E(HARM)=0.000 E(CDIH)=0.476 E(NOE )=6.533 E(SANI)=85.587 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21573.071 grad(E)=1.619 E(BOND)=534.249 E(ANGL)=195.552 | | E(DIHE)=2030.001 E(IMPR)=74.140 E(VDW )=1059.083 E(ELEC)=-25558.689 | | E(HARM)=0.000 E(CDIH)=0.478 E(NOE )=6.524 E(SANI)=85.592 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0000 ----------------------- | Etotal =-21574.572 grad(E)=1.296 E(BOND)=534.003 E(ANGL)=195.244 | | E(DIHE)=2030.005 E(IMPR)=73.913 E(VDW )=1059.145 E(ELEC)=-25559.441 | | E(HARM)=0.000 E(CDIH)=0.477 E(NOE )=6.503 E(SANI)=85.579 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21575.627 grad(E)=1.992 E(BOND)=533.792 E(ANGL)=194.984 | | E(DIHE)=2030.015 E(IMPR)=74.586 E(VDW )=1059.285 E(ELEC)=-25560.791 | | E(HARM)=0.000 E(CDIH)=0.477 E(NOE )=6.467 E(SANI)=85.557 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-21577.872 grad(E)=2.851 E(BOND)=533.653 E(ANGL)=194.719 | | E(DIHE)=2030.077 E(IMPR)=75.007 E(VDW )=1059.453 E(ELEC)=-25563.143 | | E(HARM)=0.000 E(CDIH)=0.472 E(NOE )=6.411 E(SANI)=85.478 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21577.906 grad(E)=2.541 E(BOND)=533.628 E(ANGL)=194.697 | | E(DIHE)=2030.070 E(IMPR)=74.781 E(VDW )=1059.430 E(ELEC)=-25562.888 | | E(HARM)=0.000 E(CDIH)=0.472 E(NOE )=6.417 E(SANI)=85.487 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0000 ----------------------- | Etotal =-21579.885 grad(E)=1.857 E(BOND)=533.956 E(ANGL)=194.730 | | E(DIHE)=2030.046 E(IMPR)=74.642 E(VDW )=1059.639 E(ELEC)=-25565.136 | | E(HARM)=0.000 E(CDIH)=0.465 E(NOE )=6.372 E(SANI)=85.401 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21579.920 grad(E)=1.628 E(BOND)=533.887 E(ANGL)=194.690 | | E(DIHE)=2030.049 E(IMPR)=74.465 E(VDW )=1059.611 E(ELEC)=-25564.875 | | E(HARM)=0.000 E(CDIH)=0.466 E(NOE )=6.377 E(SANI)=85.411 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0000 ----------------------- | Etotal =-21581.343 grad(E)=1.363 E(BOND)=533.915 E(ANGL)=194.332 | | E(DIHE)=2030.018 E(IMPR)=74.346 E(VDW )=1059.672 E(ELEC)=-25565.834 | | E(HARM)=0.000 E(CDIH)=0.461 E(NOE )=6.365 E(SANI)=85.382 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-21583.940 grad(E)=1.447 E(BOND)=534.932 E(ANGL)=194.043 | | E(DIHE)=2029.907 E(IMPR)=74.872 E(VDW )=1060.019 E(ELEC)=-25569.748 | | E(HARM)=0.000 E(CDIH)=0.444 E(NOE )=6.319 E(SANI)=85.273 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21585.988 grad(E)=3.080 E(BOND)=536.034 E(ANGL)=193.881 | | E(DIHE)=2030.000 E(IMPR)=76.219 E(VDW )=1060.623 E(ELEC)=-25574.631 | | E(HARM)=0.000 E(CDIH)=0.433 E(NOE )=6.286 E(SANI)=85.166 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21586.253 grad(E)=2.295 E(BOND)=535.624 E(ANGL)=193.764 | | E(DIHE)=2029.975 E(IMPR)=75.403 E(VDW )=1060.456 E(ELEC)=-25573.398 | | E(HARM)=0.000 E(CDIH)=0.436 E(NOE )=6.294 E(SANI)=85.192 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0001 ----------------------- | Etotal =-21587.622 grad(E)=2.644 E(BOND)=536.563 E(ANGL)=194.222 | | E(DIHE)=2030.035 E(IMPR)=75.805 E(VDW )=1060.986 E(ELEC)=-25577.091 | | E(HARM)=0.000 E(CDIH)=0.429 E(NOE )=6.275 E(SANI)=85.155 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21587.896 grad(E)=1.790 E(BOND)=536.210 E(ANGL)=193.974 | | E(DIHE)=2030.016 E(IMPR)=75.225 E(VDW )=1060.823 E(ELEC)=-25576.021 | | E(HARM)=0.000 E(CDIH)=0.431 E(NOE )=6.280 E(SANI)=85.165 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0000 ----------------------- | Etotal =-21589.429 grad(E)=1.353 E(BOND)=536.443 E(ANGL)=193.871 | | E(DIHE)=2030.026 E(IMPR)=74.926 E(VDW )=1061.080 E(ELEC)=-25577.636 | | E(HARM)=0.000 E(CDIH)=0.431 E(NOE )=6.273 E(SANI)=85.157 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21590.187 grad(E)=1.924 E(BOND)=536.938 E(ANGL)=193.925 | | E(DIHE)=2030.042 E(IMPR)=75.433 E(VDW )=1061.452 E(ELEC)=-25579.820 | | E(HARM)=0.000 E(CDIH)=0.432 E(NOE )=6.264 E(SANI)=85.146 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-21592.706 grad(E)=2.486 E(BOND)=537.504 E(ANGL)=193.567 | | E(DIHE)=2029.988 E(IMPR)=75.565 E(VDW )=1062.235 E(ELEC)=-25583.431 | | E(HARM)=0.000 E(CDIH)=0.438 E(NOE )=6.253 E(SANI)=85.175 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21592.731 grad(E)=2.742 E(BOND)=537.605 E(ANGL)=193.573 | | E(DIHE)=2029.983 E(IMPR)=75.740 E(VDW )=1062.326 E(ELEC)=-25583.826 | | E(HARM)=0.000 E(CDIH)=0.439 E(NOE )=6.252 E(SANI)=85.178 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-21595.165 grad(E)=1.674 E(BOND)=538.416 E(ANGL)=193.649 | | E(DIHE)=2029.926 E(IMPR)=75.433 E(VDW )=1063.277 E(ELEC)=-25587.814 | | E(HARM)=0.000 E(CDIH)=0.446 E(NOE )=6.245 E(SANI)=85.256 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21595.170 grad(E)=1.607 E(BOND)=538.368 E(ANGL)=193.630 | | E(DIHE)=2029.928 E(IMPR)=75.376 E(VDW )=1063.235 E(ELEC)=-25587.651 | | E(HARM)=0.000 E(CDIH)=0.446 E(NOE )=6.246 E(SANI)=85.253 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0000 ----------------------- | Etotal =-21596.547 grad(E)=1.296 E(BOND)=538.309 E(ANGL)=193.287 | | E(DIHE)=2029.930 E(IMPR)=75.109 E(VDW )=1063.552 E(ELEC)=-25588.707 | | E(HARM)=0.000 E(CDIH)=0.449 E(NOE )=6.245 E(SANI)=85.279 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21598.273 grad(E)=1.566 E(BOND)=538.727 E(ANGL)=193.016 | | E(DIHE)=2029.942 E(IMPR)=75.225 E(VDW )=1064.546 E(ELEC)=-25591.793 | | E(HARM)=0.000 E(CDIH)=0.458 E(NOE )=6.245 E(SANI)=85.361 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21598.619 grad(E)=3.196 E(BOND)=539.263 E(ANGL)=193.002 | | E(DIHE)=2029.905 E(IMPR)=76.969 E(VDW )=1065.808 E(ELEC)=-25595.657 | | E(HARM)=0.000 E(CDIH)=0.471 E(NOE )=6.240 E(SANI)=85.381 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21599.829 grad(E)=1.599 E(BOND)=538.845 E(ANGL)=192.809 | | E(DIHE)=2029.920 E(IMPR)=75.174 E(VDW )=1065.196 E(ELEC)=-25593.850 | | E(HARM)=0.000 E(CDIH)=0.465 E(NOE )=6.242 E(SANI)=85.371 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-21600.449 grad(E)=3.133 E(BOND)=538.787 E(ANGL)=192.569 | | E(DIHE)=2029.952 E(IMPR)=75.956 E(VDW )=1065.862 E(ELEC)=-25595.630 | | E(HARM)=0.000 E(CDIH)=0.468 E(NOE )=6.234 E(SANI)=85.353 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21600.801 grad(E)=1.906 E(BOND)=538.760 E(ANGL)=192.602 | | E(DIHE)=2029.939 E(IMPR)=75.192 E(VDW )=1065.606 E(ELEC)=-25594.962 | | E(HARM)=0.000 E(CDIH)=0.467 E(NOE )=6.237 E(SANI)=85.359 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0000 ----------------------- | Etotal =-21602.376 grad(E)=1.332 E(BOND)=538.614 E(ANGL)=192.380 | | E(DIHE)=2029.902 E(IMPR)=74.756 E(VDW )=1066.022 E(ELEC)=-25596.094 | | E(HARM)=0.000 E(CDIH)=0.467 E(NOE )=6.231 E(SANI)=85.347 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-21603.364 grad(E)=1.374 E(BOND)=538.747 E(ANGL)=192.500 | | E(DIHE)=2029.847 E(IMPR)=74.721 E(VDW )=1066.745 E(ELEC)=-25597.941 | | E(HARM)=0.000 E(CDIH)=0.466 E(NOE )=6.221 E(SANI)=85.329 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0001 ----------------------- | Etotal =-21605.245 grad(E)=1.434 E(BOND)=538.366 E(ANGL)=192.223 | | E(DIHE)=2029.859 E(IMPR)=74.535 E(VDW )=1067.318 E(ELEC)=-25599.549 | | E(HARM)=0.000 E(CDIH)=0.460 E(NOE )=6.209 E(SANI)=85.335 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21605.856 grad(E)=2.416 E(BOND)=538.275 E(ANGL)=192.338 | | E(DIHE)=2029.876 E(IMPR)=74.870 E(VDW )=1067.912 E(ELEC)=-25601.122 | | E(HARM)=0.000 E(CDIH)=0.454 E(NOE )=6.198 E(SANI)=85.343 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0001 ----------------------- | Etotal =-21606.701 grad(E)=2.583 E(BOND)=538.738 E(ANGL)=193.043 | | E(DIHE)=2029.870 E(IMPR)=74.868 E(VDW )=1069.249 E(ELEC)=-25604.384 | | E(HARM)=0.000 E(CDIH)=0.444 E(NOE )=6.171 E(SANI)=85.301 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21607.357 grad(E)=1.294 E(BOND)=538.400 E(ANGL)=192.582 | | E(DIHE)=2029.870 E(IMPR)=74.234 E(VDW )=1068.701 E(ELEC)=-25603.088 | | E(HARM)=0.000 E(CDIH)=0.448 E(NOE )=6.181 E(SANI)=85.317 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0000 ----------------------- | Etotal =-21608.076 grad(E)=1.139 E(BOND)=538.243 E(ANGL)=192.452 | | E(DIHE)=2029.835 E(IMPR)=74.168 E(VDW )=1068.894 E(ELEC)=-25603.585 | | E(HARM)=0.000 E(CDIH)=0.448 E(NOE )=6.176 E(SANI)=85.292 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =-21609.883 grad(E)=1.390 E(BOND)=538.011 E(ANGL)=192.496 | | E(DIHE)=2029.656 E(IMPR)=74.486 E(VDW )=1070.016 E(ELEC)=-25606.297 | | E(HARM)=0.000 E(CDIH)=0.445 E(NOE )=6.146 E(SANI)=85.159 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21609.218 grad(E)=4.016 E(BOND)=537.587 E(ANGL)=192.674 | | E(DIHE)=2029.540 E(IMPR)=76.825 E(VDW )=1071.376 E(ELEC)=-25608.820 | | E(HARM)=0.000 E(CDIH)=0.448 E(NOE )=6.111 E(SANI)=85.041 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21610.999 grad(E)=1.667 E(BOND)=537.684 E(ANGL)=192.405 | | E(DIHE)=2029.602 E(IMPR)=74.443 E(VDW )=1070.599 E(ELEC)=-25607.414 | | E(HARM)=0.000 E(CDIH)=0.446 E(NOE )=6.130 E(SANI)=85.105 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0001 ----------------------- | Etotal =-21611.848 grad(E)=1.890 E(BOND)=537.237 E(ANGL)=192.259 | | E(DIHE)=2029.632 E(IMPR)=74.727 E(VDW )=1071.143 E(ELEC)=-25608.476 | | E(HARM)=0.000 E(CDIH)=0.448 E(NOE )=6.115 E(SANI)=85.066 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21611.900 grad(E)=1.518 E(BOND)=537.305 E(ANGL)=192.265 | | E(DIHE)=2029.626 E(IMPR)=74.501 E(VDW )=1071.036 E(ELEC)=-25608.271 | | E(HARM)=0.000 E(CDIH)=0.448 E(NOE )=6.118 E(SANI)=85.073 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0000 ----------------------- | Etotal =-21613.047 grad(E)=1.042 E(BOND)=536.900 E(ANGL)=192.023 | | E(DIHE)=2029.619 E(IMPR)=74.292 E(VDW )=1071.384 E(ELEC)=-25608.879 | | E(HARM)=0.000 E(CDIH)=0.449 E(NOE )=6.108 E(SANI)=85.057 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21613.583 grad(E)=1.145 E(BOND)=536.576 E(ANGL)=191.968 | | E(DIHE)=2029.613 E(IMPR)=74.486 E(VDW )=1071.854 E(ELEC)=-25609.664 | | E(HARM)=0.000 E(CDIH)=0.451 E(NOE )=6.095 E(SANI)=85.038 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0001 ----------------------- | Etotal =-21614.908 grad(E)=0.985 E(BOND)=536.040 E(ANGL)=191.662 | | E(DIHE)=2029.635 E(IMPR)=74.233 E(VDW )=1072.243 E(ELEC)=-25610.273 | | E(HARM)=0.000 E(CDIH)=0.450 E(NOE )=6.081 E(SANI)=85.022 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21615.329 grad(E)=1.461 E(BOND)=535.696 E(ANGL)=191.602 | | E(DIHE)=2029.658 E(IMPR)=74.411 E(VDW )=1072.638 E(ELEC)=-25610.860 | | E(HARM)=0.000 E(CDIH)=0.449 E(NOE )=6.068 E(SANI)=85.009 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0001 ----------------------- | Etotal =-21614.811 grad(E)=3.866 E(BOND)=535.272 E(ANGL)=191.789 | | E(DIHE)=2029.713 E(IMPR)=75.936 E(VDW )=1073.470 E(ELEC)=-25612.467 | | E(HARM)=0.000 E(CDIH)=0.447 E(NOE )=6.041 E(SANI)=84.988 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21616.090 grad(E)=1.541 E(BOND)=535.421 E(ANGL)=191.566 | | E(DIHE)=2029.681 E(IMPR)=74.310 E(VDW )=1072.990 E(ELEC)=-25611.560 | | E(HARM)=0.000 E(CDIH)=0.448 E(NOE )=6.056 E(SANI)=84.999 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0000 ----------------------- | Etotal =-21617.144 grad(E)=1.091 E(BOND)=535.282 E(ANGL)=191.460 | | E(DIHE)=2029.713 E(IMPR)=74.046 E(VDW )=1073.367 E(ELEC)=-25612.475 | | E(HARM)=0.000 E(CDIH)=0.448 E(NOE )=6.042 E(SANI)=84.973 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21617.329 grad(E)=1.403 E(BOND)=535.260 E(ANGL)=191.478 | | E(DIHE)=2029.735 E(IMPR)=74.198 E(VDW )=1073.612 E(ELEC)=-25613.051 | | E(HARM)=0.000 E(CDIH)=0.448 E(NOE )=6.033 E(SANI)=84.958 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-21618.539 grad(E)=1.270 E(BOND)=535.368 E(ANGL)=191.496 | | E(DIHE)=2029.737 E(IMPR)=73.809 E(VDW )=1074.156 E(ELEC)=-25614.501 | | E(HARM)=0.000 E(CDIH)=0.448 E(NOE )=6.013 E(SANI)=84.935 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21618.586 grad(E)=1.507 E(BOND)=535.429 E(ANGL)=191.546 | | E(DIHE)=2029.738 E(IMPR)=73.871 E(VDW )=1074.290 E(ELEC)=-25614.848 | | E(HARM)=0.000 E(CDIH)=0.448 E(NOE )=6.009 E(SANI)=84.929 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-21618.587 grad(E)=2.813 E(BOND)=535.739 E(ANGL)=191.780 | | E(DIHE)=2029.725 E(IMPR)=74.675 E(VDW )=1074.980 E(ELEC)=-25616.863 | | E(HARM)=0.000 E(CDIH)=0.446 E(NOE )=5.986 E(SANI)=84.945 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21619.215 grad(E)=1.263 E(BOND)=535.537 E(ANGL)=191.602 | | E(DIHE)=2029.731 E(IMPR)=73.761 E(VDW )=1074.629 E(ELEC)=-25615.856 | | E(HARM)=0.000 E(CDIH)=0.447 E(NOE )=5.997 E(SANI)=84.937 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0000 ----------------------- | Etotal =-21619.958 grad(E)=1.021 E(BOND)=535.597 E(ANGL)=191.531 | | E(DIHE)=2029.725 E(IMPR)=73.568 E(VDW )=1074.874 E(ELEC)=-25616.633 | | E(HARM)=0.000 E(CDIH)=0.445 E(NOE )=5.988 E(SANI)=84.947 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21620.936 grad(E)=1.040 E(BOND)=536.115 E(ANGL)=191.766 | | E(DIHE)=2029.713 E(IMPR)=73.440 E(VDW )=1075.659 E(ELEC)=-25619.012 | | E(HARM)=0.000 E(CDIH)=0.441 E(NOE )=5.963 E(SANI)=84.979 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0001 ----------------------- | Etotal =-21622.414 grad(E)=0.986 E(BOND)=536.186 E(ANGL)=191.532 | | E(DIHE)=2029.752 E(IMPR)=73.375 E(VDW )=1076.342 E(ELEC)=-25620.942 | | E(HARM)=0.000 E(CDIH)=0.437 E(NOE )=5.941 E(SANI)=84.963 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21622.614 grad(E)=1.333 E(BOND)=536.366 E(ANGL)=191.579 | | E(DIHE)=2029.774 E(IMPR)=73.588 E(VDW )=1076.719 E(ELEC)=-25621.958 | | E(HARM)=0.000 E(CDIH)=0.435 E(NOE )=5.930 E(SANI)=84.956 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0001 ----------------------- | Etotal =-21622.803 grad(E)=3.143 E(BOND)=536.894 E(ANGL)=191.586 | | E(DIHE)=2029.976 E(IMPR)=74.639 E(VDW )=1077.839 E(ELEC)=-25624.966 | | E(HARM)=0.000 E(CDIH)=0.435 E(NOE )=5.901 E(SANI)=84.893 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-21623.502 grad(E)=1.597 E(BOND)=536.563 E(ANGL)=191.484 | | E(DIHE)=2029.879 E(IMPR)=73.552 E(VDW )=1077.301 E(ELEC)=-25623.552 | | E(HARM)=0.000 E(CDIH)=0.435 E(NOE )=5.914 E(SANI)=84.922 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0000 ----------------------- | Etotal =-21624.345 grad(E)=1.356 E(BOND)=536.786 E(ANGL)=191.284 | | E(DIHE)=2029.939 E(IMPR)=73.609 E(VDW )=1077.919 E(ELEC)=-25625.108 | | E(HARM)=0.000 E(CDIH)=0.436 E(NOE )=5.901 E(SANI)=84.889 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21624.347 grad(E)=1.293 E(BOND)=536.770 E(ANGL)=191.289 | | E(DIHE)=2029.936 E(IMPR)=73.573 E(VDW )=1077.888 E(ELEC)=-25625.032 | | E(HARM)=0.000 E(CDIH)=0.436 E(NOE )=5.902 E(SANI)=84.890 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0000 ----------------------- | Etotal =-21625.222 grad(E)=0.957 E(BOND)=536.861 E(ANGL)=191.042 | | E(DIHE)=2029.967 E(IMPR)=73.413 E(VDW )=1078.256 E(ELEC)=-25625.977 | | E(HARM)=0.000 E(CDIH)=0.437 E(NOE )=5.897 E(SANI)=84.883 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-21625.832 grad(E)=1.075 E(BOND)=537.233 E(ANGL)=190.855 | | E(DIHE)=2030.024 E(IMPR)=73.583 E(VDW )=1078.939 E(ELEC)=-25627.664 | | E(HARM)=0.000 E(CDIH)=0.438 E(NOE )=5.889 E(SANI)=84.871 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-21626.949 grad(E)=1.313 E(BOND)=537.559 E(ANGL)=190.484 | | E(DIHE)=2029.985 E(IMPR)=73.726 E(VDW )=1079.606 E(ELEC)=-25629.545 | | E(HARM)=0.000 E(CDIH)=0.432 E(NOE )=5.888 E(SANI)=84.916 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21626.974 grad(E)=1.510 E(BOND)=537.646 E(ANGL)=190.457 | | E(DIHE)=2029.979 E(IMPR)=73.847 E(VDW )=1079.725 E(ELEC)=-25629.872 | | E(HARM)=0.000 E(CDIH)=0.431 E(NOE )=5.888 E(SANI)=84.924 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-21627.230 grad(E)=2.216 E(BOND)=538.235 E(ANGL)=190.543 | | E(DIHE)=2029.983 E(IMPR)=74.352 E(VDW )=1080.491 E(ELEC)=-25632.164 | | E(HARM)=0.000 E(CDIH)=0.423 E(NOE )=5.891 E(SANI)=85.016 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21627.617 grad(E)=1.125 E(BOND)=537.926 E(ANGL)=190.429 | | E(DIHE)=2029.980 E(IMPR)=73.769 E(VDW )=1080.150 E(ELEC)=-25631.162 | | E(HARM)=0.000 E(CDIH)=0.427 E(NOE )=5.889 E(SANI)=84.976 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0000 ----------------------- | Etotal =-21628.143 grad(E)=0.860 E(BOND)=538.009 E(ANGL)=190.369 | | E(DIHE)=2030.004 E(IMPR)=73.678 E(VDW )=1080.378 E(ELEC)=-25631.897 | | E(HARM)=0.000 E(CDIH)=0.425 E(NOE )=5.891 E(SANI)=85.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21628.408 grad(E)=1.146 E(BOND)=538.185 E(ANGL)=190.363 | | E(DIHE)=2030.039 E(IMPR)=73.862 E(VDW )=1080.697 E(ELEC)=-25632.904 | | E(HARM)=0.000 E(CDIH)=0.423 E(NOE )=5.893 E(SANI)=85.033 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-21629.427 grad(E)=1.267 E(BOND)=538.271 E(ANGL)=190.335 | | E(DIHE)=2030.159 E(IMPR)=73.665 E(VDW )=1081.295 E(ELEC)=-25634.582 | | E(HARM)=0.000 E(CDIH)=0.424 E(NOE )=5.900 E(SANI)=85.107 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21629.519 grad(E)=1.681 E(BOND)=538.362 E(ANGL)=190.394 | | E(DIHE)=2030.208 E(IMPR)=73.770 E(VDW )=1081.546 E(ELEC)=-25635.264 | | E(HARM)=0.000 E(CDIH)=0.424 E(NOE )=5.903 E(SANI)=85.137 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-21630.034 grad(E)=1.828 E(BOND)=538.615 E(ANGL)=190.688 | | E(DIHE)=2030.297 E(IMPR)=73.926 E(VDW )=1082.468 E(ELEC)=-25637.630 | | E(HARM)=0.000 E(CDIH)=0.428 E(NOE )=5.915 E(SANI)=85.259 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21630.243 grad(E)=1.088 E(BOND)=538.487 E(ANGL)=190.536 | | E(DIHE)=2030.265 E(IMPR)=73.579 E(VDW )=1082.140 E(ELEC)=-25636.804 | | E(HARM)=0.000 E(CDIH)=0.426 E(NOE )=5.911 E(SANI)=85.216 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0000 ----------------------- | Etotal =-21630.753 grad(E)=0.950 E(BOND)=538.388 E(ANGL)=190.446 | | E(DIHE)=2030.277 E(IMPR)=73.489 E(VDW )=1082.389 E(ELEC)=-25637.331 | | E(HARM)=0.000 E(CDIH)=0.429 E(NOE )=5.914 E(SANI)=85.247 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-21631.973 grad(E)=0.978 E(BOND)=538.321 E(ANGL)=190.525 | | E(DIHE)=2030.347 E(IMPR)=73.393 E(VDW )=1083.747 E(ELEC)=-25640.089 | | E(HARM)=0.000 E(CDIH)=0.442 E(NOE )=5.931 E(SANI)=85.410 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21633.498 grad(E)=1.158 E(BOND)=537.556 E(ANGL)=190.261 | | E(DIHE)=2030.404 E(IMPR)=73.376 E(VDW )=1085.133 E(ELEC)=-25642.160 | | E(HARM)=0.000 E(CDIH)=0.454 E(NOE )=5.943 E(SANI)=85.536 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21633.524 grad(E)=1.305 E(BOND)=537.501 E(ANGL)=190.298 | | E(DIHE)=2030.413 E(IMPR)=73.430 E(VDW )=1085.346 E(ELEC)=-25642.467 | | E(HARM)=0.000 E(CDIH)=0.455 E(NOE )=5.945 E(SANI)=85.555 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-21630.464 grad(E)=5.354 E(BOND)=537.015 E(ANGL)=190.491 | | E(DIHE)=2030.448 E(IMPR)=76.984 E(VDW )=1087.082 E(ELEC)=-25644.580 | | E(HARM)=0.000 E(CDIH)=0.469 E(NOE )=5.951 E(SANI)=85.677 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21633.914 grad(E)=1.042 E(BOND)=537.318 E(ANGL)=190.269 | | E(DIHE)=2030.421 E(IMPR)=73.315 E(VDW )=1085.773 E(ELEC)=-25643.000 | | E(HARM)=0.000 E(CDIH)=0.459 E(NOE )=5.947 E(SANI)=85.585 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0000 ----------------------- | Etotal =-21634.327 grad(E)=0.866 E(BOND)=537.125 E(ANGL)=190.164 | | E(DIHE)=2030.428 E(IMPR)=73.262 E(VDW )=1086.030 E(ELEC)=-25643.338 | | E(HARM)=0.000 E(CDIH)=0.460 E(NOE )=5.945 E(SANI)=85.597 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21634.860 grad(E)=1.163 E(BOND)=536.674 E(ANGL)=190.013 | | E(DIHE)=2030.451 E(IMPR)=73.497 E(VDW )=1086.820 E(ELEC)=-25644.353 | | E(HARM)=0.000 E(CDIH)=0.465 E(NOE )=5.938 E(SANI)=85.636 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-21635.833 grad(E)=0.892 E(BOND)=536.287 E(ANGL)=189.972 | | E(DIHE)=2030.465 E(IMPR)=73.378 E(VDW )=1087.923 E(ELEC)=-25645.933 | | E(HARM)=0.000 E(CDIH)=0.467 E(NOE )=5.921 E(SANI)=85.688 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21635.834 grad(E)=0.914 E(BOND)=536.281 E(ANGL)=189.977 | | E(DIHE)=2030.465 E(IMPR)=73.390 E(VDW )=1087.957 E(ELEC)=-25645.981 | | E(HARM)=0.000 E(CDIH)=0.467 E(NOE )=5.921 E(SANI)=85.690 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0001 ----------------------- | Etotal =-21636.457 grad(E)=1.253 E(BOND)=536.149 E(ANGL)=189.918 | | E(DIHE)=2030.443 E(IMPR)=73.443 E(VDW )=1088.642 E(ELEC)=-25647.162 | | E(HARM)=0.000 E(CDIH)=0.463 E(NOE )=5.902 E(SANI)=85.746 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21636.465 grad(E)=1.390 E(BOND)=536.144 E(ANGL)=189.926 | | E(DIHE)=2030.440 E(IMPR)=73.489 E(VDW )=1088.728 E(ELEC)=-25647.307 | | E(HARM)=0.000 E(CDIH)=0.463 E(NOE )=5.899 E(SANI)=85.753 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0000 ----------------------- | Etotal =-21637.069 grad(E)=0.924 E(BOND)=536.116 E(ANGL)=190.091 | | E(DIHE)=2030.416 E(IMPR)=73.356 E(VDW )=1089.495 E(ELEC)=-25648.720 | | E(HARM)=0.000 E(CDIH)=0.458 E(NOE )=5.878 E(SANI)=85.842 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21637.070 grad(E)=0.891 E(BOND)=536.112 E(ANGL)=190.078 | | E(DIHE)=2030.417 E(IMPR)=73.346 E(VDW )=1089.463 E(ELEC)=-25648.663 | | E(HARM)=0.000 E(CDIH)=0.458 E(NOE )=5.879 E(SANI)=85.838 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0000 ----------------------- | Etotal =-21637.444 grad(E)=0.760 E(BOND)=536.111 E(ANGL)=190.055 | | E(DIHE)=2030.402 E(IMPR)=73.287 E(VDW )=1089.737 E(ELEC)=-25649.235 | | E(HARM)=0.000 E(CDIH)=0.459 E(NOE )=5.871 E(SANI)=85.869 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21637.772 grad(E)=1.220 E(BOND)=536.174 E(ANGL)=190.091 | | E(DIHE)=2030.372 E(IMPR)=73.474 E(VDW )=1090.339 E(ELEC)=-25650.472 | | E(HARM)=0.000 E(CDIH)=0.462 E(NOE )=5.854 E(SANI)=85.935 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-21638.257 grad(E)=1.651 E(BOND)=536.392 E(ANGL)=190.114 | | E(DIHE)=2030.366 E(IMPR)=73.711 E(VDW )=1091.200 E(ELEC)=-25652.350 | | E(HARM)=0.000 E(CDIH)=0.467 E(NOE )=5.829 E(SANI)=86.013 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21638.309 grad(E)=1.252 E(BOND)=536.321 E(ANGL)=190.084 | | E(DIHE)=2030.367 E(IMPR)=73.535 E(VDW )=1090.994 E(ELEC)=-25651.905 | | E(HARM)=0.000 E(CDIH)=0.466 E(NOE )=5.835 E(SANI)=85.994 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0000 ----------------------- | Etotal =-21638.986 grad(E)=0.747 E(BOND)=536.513 E(ANGL)=190.108 | | E(DIHE)=2030.341 E(IMPR)=73.402 E(VDW )=1091.644 E(ELEC)=-25653.332 | | E(HARM)=0.000 E(CDIH)=0.469 E(NOE )=5.818 E(SANI)=86.050 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21639.036 grad(E)=0.857 E(BOND)=536.610 E(ANGL)=190.151 | | E(DIHE)=2030.332 E(IMPR)=73.477 E(VDW )=1091.879 E(ELEC)=-25653.839 | | E(HARM)=0.000 E(CDIH)=0.470 E(NOE )=5.813 E(SANI)=86.070 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-21639.558 grad(E)=0.690 E(BOND)=536.642 E(ANGL)=190.028 | | E(DIHE)=2030.325 E(IMPR)=73.402 E(VDW )=1092.262 E(ELEC)=-25654.583 | | E(HARM)=0.000 E(CDIH)=0.468 E(NOE )=5.806 E(SANI)=86.093 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21640.067 grad(E)=0.825 E(BOND)=536.915 E(ANGL)=189.989 | | E(DIHE)=2030.311 E(IMPR)=73.474 E(VDW )=1093.187 E(ELEC)=-25656.341 | | E(HARM)=0.000 E(CDIH)=0.461 E(NOE )=5.790 E(SANI)=86.147 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21640.738 grad(E)=1.765 E(BOND)=537.092 E(ANGL)=189.901 | | E(DIHE)=2030.261 E(IMPR)=73.840 E(VDW )=1094.543 E(ELEC)=-25658.765 | | E(HARM)=0.000 E(CDIH)=0.458 E(NOE )=5.774 E(SANI)=86.158 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21640.800 grad(E)=1.375 E(BOND)=537.018 E(ANGL)=189.875 | | E(DIHE)=2030.271 E(IMPR)=73.631 E(VDW )=1094.233 E(ELEC)=-25658.219 | | E(HARM)=0.000 E(CDIH)=0.458 E(NOE )=5.778 E(SANI)=86.155 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0000 ----------------------- | Etotal =-21641.197 grad(E)=1.482 E(BOND)=537.269 E(ANGL)=190.064 | | E(DIHE)=2030.285 E(IMPR)=73.697 E(VDW )=1095.302 E(ELEC)=-25660.193 | | E(HARM)=0.000 E(CDIH)=0.458 E(NOE )=5.767 E(SANI)=86.155 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21641.303 grad(E)=0.960 E(BOND)=537.165 E(ANGL)=189.972 | | E(DIHE)=2030.280 E(IMPR)=73.507 E(VDW )=1094.963 E(ELEC)=-25659.573 | | E(HARM)=0.000 E(CDIH)=0.458 E(NOE )=5.770 E(SANI)=86.155 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0000 ----------------------- | Etotal =-21641.671 grad(E)=0.729 E(BOND)=537.237 E(ANGL)=189.981 | | E(DIHE)=2030.269 E(IMPR)=73.394 E(VDW )=1095.314 E(ELEC)=-25660.240 | | E(HARM)=0.000 E(CDIH)=0.459 E(NOE )=5.768 E(SANI)=86.146 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21641.895 grad(E)=0.919 E(BOND)=537.399 E(ANGL)=190.051 | | E(DIHE)=2030.253 E(IMPR)=73.470 E(VDW )=1095.879 E(ELEC)=-25661.306 | | E(HARM)=0.000 E(CDIH)=0.461 E(NOE )=5.764 E(SANI)=86.133 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-21642.581 grad(E)=0.854 E(BOND)=537.740 E(ANGL)=190.126 | | E(DIHE)=2030.257 E(IMPR)=73.332 E(VDW )=1096.736 E(ELEC)=-25663.102 | | E(HARM)=0.000 E(CDIH)=0.464 E(NOE )=5.760 E(SANI)=86.108 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21642.639 grad(E)=1.088 E(BOND)=537.917 E(ANGL)=190.210 | | E(DIHE)=2030.259 E(IMPR)=73.381 E(VDW )=1097.071 E(ELEC)=-25663.798 | | E(HARM)=0.000 E(CDIH)=0.465 E(NOE )=5.758 E(SANI)=86.098 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0001 ----------------------- | Etotal =-21642.411 grad(E)=2.430 E(BOND)=538.480 E(ANGL)=190.558 | | E(DIHE)=2030.234 E(IMPR)=74.084 E(VDW )=1098.282 E(ELEC)=-25666.381 | | E(HARM)=0.000 E(CDIH)=0.464 E(NOE )=5.757 E(SANI)=86.112 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21642.962 grad(E)=0.932 E(BOND)=538.125 E(ANGL)=190.312 | | E(DIHE)=2030.247 E(IMPR)=73.354 E(VDW )=1097.592 E(ELEC)=-25664.918 | | E(HARM)=0.000 E(CDIH)=0.465 E(NOE )=5.758 E(SANI)=86.104 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0000 ----------------------- | Etotal =-21643.371 grad(E)=0.788 E(BOND)=538.235 E(ANGL)=190.286 | | E(DIHE)=2030.248 E(IMPR)=73.265 E(VDW )=1097.970 E(ELEC)=-25665.709 | | E(HARM)=0.000 E(CDIH)=0.462 E(NOE )=5.758 E(SANI)=86.115 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21644.042 grad(E)=0.966 E(BOND)=538.851 E(ANGL)=190.503 | | E(DIHE)=2030.253 E(IMPR)=73.230 E(VDW )=1099.398 E(ELEC)=-25668.649 | | E(HARM)=0.000 E(CDIH)=0.455 E(NOE )=5.757 E(SANI)=86.159 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21644.047 grad(E)=2.532 E(BOND)=539.293 E(ANGL)=190.734 | | E(DIHE)=2030.188 E(IMPR)=74.201 E(VDW )=1101.301 E(ELEC)=-25672.223 | | E(HARM)=0.000 E(CDIH)=0.454 E(NOE )=5.760 E(SANI)=86.244 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21644.584 grad(E)=1.221 E(BOND)=539.021 E(ANGL)=190.548 | | E(DIHE)=2030.220 E(IMPR)=73.310 E(VDW )=1100.344 E(ELEC)=-25670.441 | | E(HARM)=0.000 E(CDIH)=0.455 E(NOE )=5.759 E(SANI)=86.201 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0000 ----------------------- | Etotal =-21645.068 grad(E)=1.183 E(BOND)=539.047 E(ANGL)=190.583 | | E(DIHE)=2030.217 E(IMPR)=73.328 E(VDW )=1101.305 E(ELEC)=-25672.020 | | E(HARM)=0.000 E(CDIH)=0.456 E(NOE )=5.761 E(SANI)=86.255 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21645.073 grad(E)=1.074 E(BOND)=539.039 E(ANGL)=190.573 | | E(DIHE)=2030.217 E(IMPR)=73.288 E(VDW )=1101.212 E(ELEC)=-25671.869 | | E(HARM)=0.000 E(CDIH)=0.456 E(NOE )=5.761 E(SANI)=86.250 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0000 ----------------------- | Etotal =-21645.635 grad(E)=0.703 E(BOND)=538.947 E(ANGL)=190.549 | | E(DIHE)=2030.196 E(IMPR)=73.107 E(VDW )=1101.876 E(ELEC)=-25672.822 | | E(HARM)=0.000 E(CDIH)=0.458 E(NOE )=5.763 E(SANI)=86.289 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21645.840 grad(E)=0.751 E(BOND)=538.930 E(ANGL)=190.627 | | E(DIHE)=2030.175 E(IMPR)=73.115 E(VDW )=1102.593 E(ELEC)=-25673.837 | | E(HARM)=0.000 E(CDIH)=0.460 E(NOE )=5.766 E(SANI)=86.332 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-21646.374 grad(E)=0.600 E(BOND)=538.703 E(ANGL)=190.414 | | E(DIHE)=2030.165 E(IMPR)=73.093 E(VDW )=1103.182 E(ELEC)=-25674.514 | | E(HARM)=0.000 E(CDIH)=0.460 E(NOE )=5.768 E(SANI)=86.354 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-21646.671 grad(E)=0.811 E(BOND)=538.511 E(ANGL)=190.291 | | E(DIHE)=2030.152 E(IMPR)=73.205 E(VDW )=1104.067 E(ELEC)=-25675.516 | | E(HARM)=0.000 E(CDIH)=0.461 E(NOE )=5.772 E(SANI)=86.387 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21645.609 grad(E)=3.625 E(BOND)=538.151 E(ANGL)=190.337 | | E(DIHE)=2030.168 E(IMPR)=75.031 E(VDW )=1105.502 E(ELEC)=-25677.452 | | E(HARM)=0.000 E(CDIH)=0.463 E(NOE )=5.785 E(SANI)=86.407 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21646.924 grad(E)=1.030 E(BOND)=538.359 E(ANGL)=190.252 | | E(DIHE)=2030.156 E(IMPR)=73.284 E(VDW )=1104.501 E(ELEC)=-25676.107 | | E(HARM)=0.000 E(CDIH)=0.461 E(NOE )=5.776 E(SANI)=86.393 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0000 ----------------------- | Etotal =-21647.344 grad(E)=0.776 E(BOND)=538.226 E(ANGL)=190.191 | | E(DIHE)=2030.163 E(IMPR)=73.226 E(VDW )=1104.943 E(ELEC)=-25676.719 | | E(HARM)=0.000 E(CDIH)=0.463 E(NOE )=5.780 E(SANI)=86.382 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-21647.661 grad(E)=0.907 E(BOND)=538.083 E(ANGL)=190.209 | | E(DIHE)=2030.178 E(IMPR)=73.341 E(VDW )=1105.794 E(ELEC)=-25677.883 | | E(HARM)=0.000 E(CDIH)=0.467 E(NOE )=5.788 E(SANI)=86.363 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0001 ----------------------- | Etotal =-21648.108 grad(E)=1.318 E(BOND)=538.014 E(ANGL)=190.328 | | E(DIHE)=2030.199 E(IMPR)=73.451 E(VDW )=1106.792 E(ELEC)=-25679.488 | | E(HARM)=0.000 E(CDIH)=0.474 E(NOE )=5.799 E(SANI)=86.323 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21648.123 grad(E)=1.120 E(BOND)=538.016 E(ANGL)=190.299 | | E(DIHE)=2030.196 E(IMPR)=73.369 E(VDW )=1106.636 E(ELEC)=-25679.239 | | E(HARM)=0.000 E(CDIH)=0.472 E(NOE )=5.797 E(SANI)=86.330 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-21648.586 grad(E)=1.095 E(BOND)=537.989 E(ANGL)=190.421 | | E(DIHE)=2030.194 E(IMPR)=73.393 E(VDW )=1107.503 E(ELEC)=-25680.670 | | E(HARM)=0.000 E(CDIH)=0.477 E(NOE )=5.808 E(SANI)=86.298 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21648.586 grad(E)=1.096 E(BOND)=537.989 E(ANGL)=190.421 | | E(DIHE)=2030.194 E(IMPR)=73.393 E(VDW )=1107.504 E(ELEC)=-25680.670 | | E(HARM)=0.000 E(CDIH)=0.477 E(NOE )=5.808 E(SANI)=86.298 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0000 ----------------------- | Etotal =-21649.239 grad(E)=0.728 E(BOND)=538.029 E(ANGL)=190.515 | | E(DIHE)=2030.208 E(IMPR)=73.265 E(VDW )=1108.351 E(ELEC)=-25682.164 | | E(HARM)=0.000 E(CDIH)=0.480 E(NOE )=5.818 E(SANI)=86.259 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21649.424 grad(E)=0.865 E(BOND)=538.143 E(ANGL)=190.693 | | E(DIHE)=2030.221 E(IMPR)=73.360 E(VDW )=1109.110 E(ELEC)=-25683.485 | | E(HARM)=0.000 E(CDIH)=0.483 E(NOE )=5.826 E(SANI)=86.224 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0001 ----------------------- | Etotal =-21650.186 grad(E)=0.693 E(BOND)=538.103 E(ANGL)=190.666 | | E(DIHE)=2030.251 E(IMPR)=73.200 E(VDW )=1110.139 E(ELEC)=-25685.055 | | E(HARM)=0.000 E(CDIH)=0.477 E(NOE )=5.835 E(SANI)=86.199 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21650.558 grad(E)=0.987 E(BOND)=538.214 E(ANGL)=190.823 | | E(DIHE)=2030.293 E(IMPR)=73.253 E(VDW )=1111.538 E(ELEC)=-25687.161 | | E(HARM)=0.000 E(CDIH)=0.468 E(NOE )=5.847 E(SANI)=86.167 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21650.547 grad(E)=2.975 E(BOND)=538.138 E(ANGL)=190.838 | | E(DIHE)=2030.356 E(IMPR)=74.283 E(VDW )=1113.998 E(ELEC)=-25690.628 | | E(HARM)=0.000 E(CDIH)=0.459 E(NOE )=5.858 E(SANI)=86.150 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21651.123 grad(E)=1.436 E(BOND)=538.118 E(ANGL)=190.767 | | E(DIHE)=2030.324 E(IMPR)=73.326 E(VDW )=1112.754 E(ELEC)=-25688.886 | | E(HARM)=0.000 E(CDIH)=0.464 E(NOE )=5.852 E(SANI)=86.158 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0000 ----------------------- | Etotal =-21651.860 grad(E)=0.934 E(BOND)=538.047 E(ANGL)=190.687 | | E(DIHE)=2030.359 E(IMPR)=73.102 E(VDW )=1113.990 E(ELEC)=-25690.515 | | E(HARM)=0.000 E(CDIH)=0.462 E(NOE )=5.855 E(SANI)=86.152 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21651.936 grad(E)=1.146 E(BOND)=538.053 E(ANGL)=190.694 | | E(DIHE)=2030.376 E(IMPR)=73.168 E(VDW )=1114.539 E(ELEC)=-25691.232 | | E(HARM)=0.000 E(CDIH)=0.461 E(NOE )=5.856 E(SANI)=86.150 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0000 ----------------------- | Etotal =-21652.699 grad(E)=0.804 E(BOND)=538.042 E(ANGL)=190.574 | | E(DIHE)=2030.402 E(IMPR)=72.933 E(VDW )=1115.642 E(ELEC)=-25692.757 | | E(HARM)=0.000 E(CDIH)=0.466 E(NOE )=5.854 E(SANI)=86.146 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21652.986 grad(E)=1.012 E(BOND)=538.128 E(ANGL)=190.562 | | E(DIHE)=2030.433 E(IMPR)=72.992 E(VDW )=1116.861 E(ELEC)=-25694.426 | | E(HARM)=0.000 E(CDIH)=0.470 E(NOE )=5.851 E(SANI)=86.142 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0001 ----------------------- | Etotal =-21653.958 grad(E)=1.333 E(BOND)=538.222 E(ANGL)=190.309 | | E(DIHE)=2030.432 E(IMPR)=73.003 E(VDW )=1118.698 E(ELEC)=-25697.102 | | E(HARM)=0.000 E(CDIH)=0.480 E(NOE )=5.841 E(SANI)=86.159 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21654.010 grad(E)=1.676 E(BOND)=538.293 E(ANGL)=190.291 | | E(DIHE)=2030.432 E(IMPR)=73.132 E(VDW )=1119.239 E(ELEC)=-25697.881 | | E(HARM)=0.000 E(CDIH)=0.483 E(NOE )=5.839 E(SANI)=86.164 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0000 ----------------------- | Etotal =-21654.797 grad(E)=1.253 E(BOND)=538.899 E(ANGL)=190.151 | | E(DIHE)=2030.448 E(IMPR)=73.023 E(VDW )=1121.674 E(ELEC)=-25701.474 | | E(HARM)=0.000 E(CDIH)=0.495 E(NOE )=5.823 E(SANI)=86.164 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21654.841 grad(E)=0.986 E(BOND)=538.757 E(ANGL)=190.146 | | E(DIHE)=2030.445 E(IMPR)=72.914 E(VDW )=1121.212 E(ELEC)=-25700.797 | | E(HARM)=0.000 E(CDIH)=0.492 E(NOE )=5.826 E(SANI)=86.164 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0000 ----------------------- | Etotal =-21655.319 grad(E)=0.857 E(BOND)=538.907 E(ANGL)=190.011 | | E(DIHE)=2030.470 E(IMPR)=72.858 E(VDW )=1121.838 E(ELEC)=-25701.877 | | E(HARM)=0.000 E(CDIH)=0.492 E(NOE )=5.822 E(SANI)=86.159 | ------------------------------------------------------------------------------- NBONDS: found 772167 intra-atom interactions --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-21656.286 grad(E)=1.223 E(BOND)=539.921 E(ANGL)=189.790 | | E(DIHE)=2030.593 E(IMPR)=73.018 E(VDW )=1124.690 E(ELEC)=-25706.732 | | E(HARM)=0.000 E(CDIH)=0.488 E(NOE )=5.805 E(SANI)=86.140 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0001 ----------------------- | Etotal =-21653.712 grad(E)=5.088 E(BOND)=541.479 E(ANGL)=189.846 | | E(DIHE)=2030.640 E(IMPR)=76.512 E(VDW )=1128.191 E(ELEC)=-25712.739 | | E(HARM)=0.000 E(CDIH)=0.483 E(NOE )=5.786 E(SANI)=86.091 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21656.668 grad(E)=1.081 E(BOND)=540.268 E(ANGL)=189.736 | | E(DIHE)=2030.604 E(IMPR)=73.023 E(VDW )=1125.607 E(ELEC)=-25708.320 | | E(HARM)=0.000 E(CDIH)=0.487 E(NOE )=5.800 E(SANI)=86.127 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0000 ----------------------- | Etotal =-21657.171 grad(E)=0.853 E(BOND)=540.473 E(ANGL)=189.643 | | E(DIHE)=2030.601 E(IMPR)=72.989 E(VDW )=1126.292 E(ELEC)=-25709.555 | | E(HARM)=0.000 E(CDIH)=0.486 E(NOE )=5.795 E(SANI)=86.105 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21657.703 grad(E)=1.017 E(BOND)=541.163 E(ANGL)=189.617 | | E(DIHE)=2030.596 E(IMPR)=73.242 E(VDW )=1128.041 E(ELEC)=-25712.680 | | E(HARM)=0.000 E(CDIH)=0.485 E(NOE )=5.784 E(SANI)=86.050 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0001 ----------------------- | Etotal =-21658.405 grad(E)=1.101 E(BOND)=541.752 E(ANGL)=189.649 | | E(DIHE)=2030.638 E(IMPR)=73.358 E(VDW )=1130.100 E(ELEC)=-25716.134 | | E(HARM)=0.000 E(CDIH)=0.479 E(NOE )=5.773 E(SANI)=85.979 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21658.440 grad(E)=0.911 E(BOND)=541.622 E(ANGL)=189.616 | | E(DIHE)=2030.631 E(IMPR)=73.235 E(VDW )=1129.733 E(ELEC)=-25715.523 | | E(HARM)=0.000 E(CDIH)=0.480 E(NOE )=5.775 E(SANI)=85.991 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0001 ----------------------- | Etotal =-21659.172 grad(E)=1.113 E(BOND)=541.684 E(ANGL)=189.464 | | E(DIHE)=2030.650 E(IMPR)=73.325 E(VDW )=1130.991 E(ELEC)=-25717.470 | | E(HARM)=0.000 E(CDIH)=0.473 E(NOE )=5.772 E(SANI)=85.939 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21659.230 grad(E)=1.457 E(BOND)=541.748 E(ANGL)=189.459 | | E(DIHE)=2030.658 E(IMPR)=73.474 E(VDW )=1131.458 E(ELEC)=-25718.187 | | E(HARM)=0.000 E(CDIH)=0.471 E(NOE )=5.771 E(SANI)=85.920 | ------------------------------------------------------------------------------- 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: 5677 atoms have been selected out of 5677 SELRPN: 5677 atoms have been selected out of 5677 IGROup> end CNSsolve> CNSsolve> {* -- final minimization: -- *} CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 17007 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10447 exclusions and 5857 interactions(1-4) NBONDS: found 772310 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16456.512 grad(E)=15.527 E(BOND)=541.748 E(ANGL)=189.459 | | E(DIHE)=2707.544 E(IMPR)=73.474 E(VDW )=5657.290 E(ELEC)=-25718.187 | | E(HARM)=0.000 E(CDIH)=0.471 E(NOE )=5.771 E(SANI)=85.920 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16471.956 grad(E)=15.352 E(BOND)=542.123 E(ANGL)=190.170 | | E(DIHE)=2707.471 E(IMPR)=73.406 E(VDW )=5638.083 E(ELEC)=-25715.373 | | E(HARM)=0.000 E(CDIH)=0.470 E(NOE )=5.775 E(SANI)=85.918 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-16602.908 grad(E)=14.187 E(BOND)=548.284 E(ANGL)=199.032 | | E(DIHE)=2706.828 E(IMPR)=74.296 E(VDW )=5466.492 E(ELEC)=-25690.020 | | E(HARM)=0.000 E(CDIH)=0.465 E(NOE )=5.817 E(SANI)=85.898 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17135.244 grad(E)=30.483 E(BOND)=805.323 E(ANGL)=455.204 | | E(DIHE)=2702.274 E(IMPR)=191.656 E(VDW )=4089.275 E(ELEC)=-25471.598 | | E(HARM)=0.000 E(CDIH)=0.522 E(NOE )=6.196 E(SANI)=85.905 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-16477.529 grad(E)=78.281 E(BOND)=1376.464 E(ANGL)=792.316 | | E(DIHE)=2699.065 E(IMPR)=1091.347 E(VDW )=2662.971 E(ELEC)=-25193.241 | | E(HARM)=0.000 E(CDIH)=0.562 E(NOE )=6.735 E(SANI)=86.252 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-17353.346 grad(E)=20.058 E(BOND)=949.753 E(ANGL)=542.617 | | E(DIHE)=2701.145 E(IMPR)=125.704 E(VDW )=3618.904 E(ELEC)=-25384.338 | | E(HARM)=0.000 E(CDIH)=0.525 E(NOE )=6.359 E(SANI)=85.984 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-17525.050 grad(E)=17.091 E(BOND)=976.475 E(ANGL)=498.772 | | E(DIHE)=2701.941 E(IMPR)=121.088 E(VDW )=3424.519 E(ELEC)=-25340.814 | | E(HARM)=0.000 E(CDIH)=0.499 E(NOE )=6.446 E(SANI)=86.024 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17954.807 grad(E)=18.595 E(BOND)=1282.253 E(ANGL)=453.937 | | E(DIHE)=2707.256 E(IMPR)=170.955 E(VDW )=2440.411 E(ELEC)=-25103.502 | | E(HARM)=0.000 E(CDIH)=0.524 E(NOE )=6.967 E(SANI)=86.392 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-18284.343 grad(E)=33.646 E(BOND)=1403.354 E(ANGL)=494.574 | | E(DIHE)=2707.344 E(IMPR)=389.257 E(VDW )=1492.443 E(ELEC)=-24866.410 | | E(HARM)=0.000 E(CDIH)=0.662 E(NOE )=7.713 E(SANI)=86.721 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-18329.732 grad(E)=24.605 E(BOND)=1362.439 E(ANGL)=461.568 | | E(DIHE)=2707.241 E(IMPR)=244.022 E(VDW )=1727.876 E(ELEC)=-24927.594 | | E(HARM)=0.000 E(CDIH)=0.598 E(NOE )=7.508 E(SANI)=86.609 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-18700.819 grad(E)=33.951 E(BOND)=1311.484 E(ANGL)=559.822 | | E(DIHE)=2704.856 E(IMPR)=293.366 E(VDW )=1088.721 E(ELEC)=-24754.830 | | E(HARM)=0.000 E(CDIH)=0.835 E(NOE )=8.119 E(SANI)=86.809 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-18700.861 grad(E)=33.605 E(BOND)=1311.634 E(ANGL)=557.852 | | E(DIHE)=2704.878 E(IMPR)=290.427 E(VDW )=1095.249 E(ELEC)=-24756.650 | | E(HARM)=0.000 E(CDIH)=0.831 E(NOE )=8.112 E(SANI)=86.806 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-19095.864 grad(E)=19.069 E(BOND)=1275.230 E(ANGL)=764.255 | | E(DIHE)=2702.808 E(IMPR)=158.454 E(VDW )=472.447 E(ELEC)=-24566.160 | | E(HARM)=0.000 E(CDIH)=1.214 E(NOE )=8.805 E(SANI)=87.084 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-19097.166 grad(E)=20.143 E(BOND)=1275.280 E(ANGL)=781.223 | | E(DIHE)=2702.701 E(IMPR)=165.025 E(VDW )=436.098 E(ELEC)=-24554.695 | | E(HARM)=0.000 E(CDIH)=1.245 E(NOE )=8.850 E(SANI)=87.107 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-19352.235 grad(E)=17.150 E(BOND)=1206.655 E(ANGL)=762.353 | | E(DIHE)=2701.351 E(IMPR)=145.649 E(VDW )=189.554 E(ELEC)=-24455.131 | | E(HARM)=0.000 E(CDIH)=1.098 E(NOE )=9.130 E(SANI)=87.108 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-19816.361 grad(E)=29.198 E(BOND)=1094.510 E(ANGL)=832.203 | | E(DIHE)=2697.292 E(IMPR)=259.019 E(VDW )=-740.709 E(ELEC)=-24057.214 | | E(HARM)=0.000 E(CDIH)=0.743 E(NOE )=10.429 E(SANI)=87.366 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-19318.729 grad(E)=69.928 E(BOND)=1056.301 E(ANGL)=850.901 | | E(DIHE)=2701.449 E(IMPR)=848.036 E(VDW )=-1222.069 E(ELEC)=-23654.291 | | E(HARM)=0.000 E(CDIH)=0.764 E(NOE )=11.988 E(SANI)=88.192 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20075.236 grad(E)=23.359 E(BOND)=984.021 E(ANGL)=796.608 | | E(DIHE)=2698.564 E(IMPR)=183.916 E(VDW )=-926.126 E(ELEC)=-23911.467 | | E(HARM)=0.000 E(CDIH)=0.732 E(NOE )=10.947 E(SANI)=87.570 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-20352.439 grad(E)=14.353 E(BOND)=959.635 E(ANGL)=726.205 | | E(DIHE)=2698.481 E(IMPR)=136.043 E(VDW )=-1196.193 E(ELEC)=-23776.631 | | E(HARM)=0.000 E(CDIH)=0.873 E(NOE )=11.371 E(SANI)=87.777 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-20420.356 grad(E)=20.300 E(BOND)=957.977 E(ANGL)=695.710 | | E(DIHE)=2698.577 E(IMPR)=199.716 E(VDW )=-1402.632 E(ELEC)=-23670.419 | | E(HARM)=0.000 E(CDIH)=1.018 E(NOE )=11.721 E(SANI)=87.974 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-20643.632 grad(E)=15.568 E(BOND)=910.756 E(ANGL)=632.345 | | E(DIHE)=2701.480 E(IMPR)=147.897 E(VDW )=-1621.024 E(ELEC)=-23517.175 | | E(HARM)=0.000 E(CDIH)=1.562 E(NOE )=12.168 E(SANI)=88.359 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-20643.780 grad(E)=15.892 E(BOND)=910.903 E(ANGL)=632.368 | | E(DIHE)=2701.566 E(IMPR)=148.995 E(VDW )=-1626.590 E(ELEC)=-23513.155 | | E(HARM)=0.000 E(CDIH)=1.581 E(NOE )=12.181 E(SANI)=88.371 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-20680.190 grad(E)=30.671 E(BOND)=889.234 E(ANGL)=636.705 | | E(DIHE)=2700.656 E(IMPR)=248.018 E(VDW )=-1842.415 E(ELEC)=-23415.072 | | E(HARM)=0.000 E(CDIH)=1.758 E(NOE )=12.407 E(SANI)=88.521 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-20732.004 grad(E)=15.794 E(BOND)=896.263 E(ANGL)=630.307 | | E(DIHE)=2701.021 E(IMPR)=145.025 E(VDW )=-1749.309 E(ELEC)=-23457.739 | | E(HARM)=0.000 E(CDIH)=1.676 E(NOE )=12.307 E(SANI)=88.445 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-20849.563 grad(E)=12.514 E(BOND)=860.723 E(ANGL)=615.016 | | E(DIHE)=2700.480 E(IMPR)=135.895 E(VDW )=-1847.309 E(ELEC)=-23416.766 | | E(HARM)=0.000 E(CDIH)=1.595 E(NOE )=12.345 E(SANI)=88.459 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20898.706 grad(E)=18.194 E(BOND)=832.368 E(ANGL)=616.324 | | E(DIHE)=2700.116 E(IMPR)=179.120 E(VDW )=-1960.854 E(ELEC)=-23368.218 | | E(HARM)=0.000 E(CDIH)=1.511 E(NOE )=12.396 E(SANI)=88.531 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-21015.651 grad(E)=20.665 E(BOND)=780.453 E(ANGL)=594.054 | | E(DIHE)=2699.889 E(IMPR)=181.055 E(VDW )=-2048.755 E(ELEC)=-23324.737 | | E(HARM)=0.000 E(CDIH)=1.275 E(NOE )=12.295 E(SANI)=88.820 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21027.106 grad(E)=16.151 E(BOND)=786.440 E(ANGL)=593.081 | | E(DIHE)=2699.892 E(IMPR)=155.499 E(VDW )=-2029.664 E(ELEC)=-23334.725 | | E(HARM)=0.000 E(CDIH)=1.325 E(NOE )=12.315 E(SANI)=88.731 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-21151.273 grad(E)=17.637 E(BOND)=759.693 E(ANGL)=561.817 | | E(DIHE)=2698.994 E(IMPR)=163.896 E(VDW )=-2125.926 E(ELEC)=-23312.302 | | E(HARM)=0.000 E(CDIH)=1.303 E(NOE )=12.233 E(SANI)=89.018 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21151.560 grad(E)=18.492 E(BOND)=758.800 E(ANGL)=560.760 | | E(DIHE)=2698.955 E(IMPR)=169.168 E(VDW )=-2130.636 E(ELEC)=-23311.173 | | E(HARM)=0.000 E(CDIH)=1.302 E(NOE )=12.229 E(SANI)=89.034 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-21320.996 grad(E)=12.073 E(BOND)=746.707 E(ANGL)=532.672 | | E(DIHE)=2699.127 E(IMPR)=147.460 E(VDW )=-2256.537 E(ELEC)=-23293.371 | | E(HARM)=0.000 E(CDIH)=1.418 E(NOE )=12.144 E(SANI)=89.386 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21346.255 grad(E)=15.665 E(BOND)=751.419 E(ANGL)=532.064 | | E(DIHE)=2699.515 E(IMPR)=175.885 E(VDW )=-2325.001 E(ELEC)=-23283.341 | | E(HARM)=0.000 E(CDIH)=1.492 E(NOE )=12.102 E(SANI)=89.609 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-21431.231 grad(E)=25.104 E(BOND)=772.384 E(ANGL)=534.124 | | E(DIHE)=2699.115 E(IMPR)=219.786 E(VDW )=-2511.794 E(ELEC)=-23248.696 | | E(HARM)=0.000 E(CDIH)=1.581 E(NOE )=12.013 E(SANI)=90.255 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21446.546 grad(E)=17.611 E(BOND)=763.236 E(ANGL)=530.652 | | E(DIHE)=2699.205 E(IMPR)=175.556 E(VDW )=-2460.391 E(ELEC)=-23258.455 | | E(HARM)=0.000 E(CDIH)=1.554 E(NOE )=12.035 E(SANI)=90.063 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-21586.479 grad(E)=10.248 E(BOND)=781.930 E(ANGL)=528.912 | | E(DIHE)=2699.130 E(IMPR)=140.294 E(VDW )=-2623.226 E(ELEC)=-23217.747 | | E(HARM)=0.000 E(CDIH)=1.528 E(NOE )=11.985 E(SANI)=90.715 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21611.904 grad(E)=12.409 E(BOND)=805.255 E(ANGL)=536.282 | | E(DIHE)=2699.258 E(IMPR)=157.021 E(VDW )=-2722.899 E(ELEC)=-23191.483 | | E(HARM)=0.000 E(CDIH)=1.513 E(NOE )=11.970 E(SANI)=91.180 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-21739.484 grad(E)=8.954 E(BOND)=816.900 E(ANGL)=523.652 | | E(DIHE)=2699.459 E(IMPR)=138.547 E(VDW )=-2865.666 E(ELEC)=-23157.448 | | E(HARM)=0.000 E(CDIH)=1.591 E(NOE )=11.967 E(SANI)=91.516 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21796.643 grad(E)=12.797 E(BOND)=856.771 E(ANGL)=532.670 | | E(DIHE)=2699.851 E(IMPR)=161.548 E(VDW )=-3038.350 E(ELEC)=-23114.818 | | E(HARM)=0.000 E(CDIH)=1.701 E(NOE )=11.976 E(SANI)=92.007 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-21909.605 grad(E)=22.482 E(BOND)=907.834 E(ANGL)=550.928 | | E(DIHE)=2700.376 E(IMPR)=198.345 E(VDW )=-3367.186 E(ELEC)=-23006.560 | | E(HARM)=0.000 E(CDIH)=1.666 E(NOE )=12.078 E(SANI)=92.914 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21929.342 grad(E)=15.946 E(BOND)=886.384 E(ANGL)=538.610 | | E(DIHE)=2700.176 E(IMPR)=153.668 E(VDW )=-3277.826 E(ELEC)=-23036.699 | | E(HARM)=0.000 E(CDIH)=1.672 E(NOE )=12.044 E(SANI)=92.629 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-21988.894 grad(E)=25.865 E(BOND)=896.091 E(ANGL)=544.508 | | E(DIHE)=2700.174 E(IMPR)=221.849 E(VDW )=-3524.498 E(ELEC)=-22934.192 | | E(HARM)=0.000 E(CDIH)=1.528 E(NOE )=12.176 E(SANI)=93.469 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22014.997 grad(E)=15.762 E(BOND)=889.226 E(ANGL)=538.383 | | E(DIHE)=2700.132 E(IMPR)=159.255 E(VDW )=-3438.188 E(ELEC)=-22970.658 | | E(HARM)=0.000 E(CDIH)=1.575 E(NOE )=12.125 E(SANI)=93.153 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0000 ----------------------- | Etotal =-22151.838 grad(E)=11.234 E(BOND)=871.990 E(ANGL)=535.288 | | E(DIHE)=2699.587 E(IMPR)=132.417 E(VDW )=-3603.436 E(ELEC)=-22895.149 | | E(HARM)=0.000 E(CDIH)=1.472 E(NOE )=12.238 E(SANI)=93.755 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-22243.566 grad(E)=14.135 E(BOND)=875.056 E(ANGL)=573.724 | | E(DIHE)=2698.991 E(IMPR)=139.607 E(VDW )=-3874.295 E(ELEC)=-22765.389 | | E(HARM)=0.000 E(CDIH)=1.336 E(NOE )=12.469 E(SANI)=94.936 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0001 ----------------------- | Etotal =-22512.490 grad(E)=12.351 E(BOND)=826.150 E(ANGL)=563.637 | | E(DIHE)=2698.769 E(IMPR)=137.158 E(VDW )=-4234.430 E(ELEC)=-22614.359 | | E(HARM)=0.000 E(CDIH)=1.701 E(NOE )=12.824 E(SANI)=96.060 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-22588.630 grad(E)=19.480 E(BOND)=828.539 E(ANGL)=610.551 | | E(DIHE)=2698.964 E(IMPR)=175.110 E(VDW )=-4532.797 E(ELEC)=-22481.532 | | E(HARM)=0.000 E(CDIH)=2.118 E(NOE )=13.211 E(SANI)=97.206 | ------------------------------------------------------------------------------- NBONDS: found 767042 intra-atom interactions --------------- cycle= 47 ------ stepsize= 0.0001 ----------------------- | Etotal =-22232.545 grad(E)=64.362 E(BOND)=829.759 E(ANGL)=685.509 | | E(DIHE)=2699.085 E(IMPR)=753.728 E(VDW )=-5131.893 E(ELEC)=-22184.647 | | E(HARM)=0.000 E(CDIH)=2.162 E(NOE )=14.202 E(SANI)=99.550 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-22700.512 grad(E)=17.275 E(BOND)=817.110 E(ANGL)=621.441 | | E(DIHE)=2698.841 E(IMPR)=169.033 E(VDW )=-4734.931 E(ELEC)=-22385.547 | | E(HARM)=0.000 E(CDIH)=2.123 E(NOE )=13.501 E(SANI)=97.917 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0000 ----------------------- | Etotal =-22845.430 grad(E)=12.905 E(BOND)=792.863 E(ANGL)=600.047 | | E(DIHE)=2699.379 E(IMPR)=153.518 E(VDW )=-4894.646 E(ELEC)=-22310.481 | | E(HARM)=0.000 E(CDIH)=1.884 E(NOE )=13.727 E(SANI)=98.279 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-22956.311 grad(E)=18.051 E(BOND)=780.624 E(ANGL)=604.611 | | E(DIHE)=2700.757 E(IMPR)=196.313 E(VDW )=-5187.132 E(ELEC)=-22166.296 | | E(HARM)=0.000 E(CDIH)=1.512 E(NOE )=14.216 E(SANI)=99.083 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0001 ----------------------- | Etotal =-22949.804 grad(E)=33.366 E(BOND)=833.279 E(ANGL)=664.382 | | E(DIHE)=2702.435 E(IMPR)=326.502 E(VDW )=-5628.137 E(ELEC)=-21964.644 | | E(HARM)=0.000 E(CDIH)=1.443 E(NOE )=15.031 E(SANI)=99.903 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-23081.968 grad(E)=14.054 E(BOND)=792.741 E(ANGL)=618.334 | | E(DIHE)=2701.451 E(IMPR)=165.975 E(VDW )=-5408.617 E(ELEC)=-22067.366 | | E(HARM)=0.000 E(CDIH)=1.473 E(NOE )=14.593 E(SANI)=99.447 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0000 ----------------------- | Etotal =-23194.799 grad(E)=9.977 E(BOND)=772.647 E(ANGL)=613.812 | | E(DIHE)=2701.114 E(IMPR)=151.459 E(VDW )=-5553.042 E(ELEC)=-21997.084 | | E(HARM)=0.000 E(CDIH)=1.635 E(NOE )=14.810 E(SANI)=99.850 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-23222.108 grad(E)=14.285 E(BOND)=765.294 E(ANGL)=617.771 | | E(DIHE)=2700.936 E(IMPR)=182.273 E(VDW )=-5663.482 E(ELEC)=-21941.864 | | E(HARM)=0.000 E(CDIH)=1.770 E(NOE )=14.993 E(SANI)=100.203 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-23389.892 grad(E)=10.285 E(BOND)=754.038 E(ANGL)=631.891 | | E(DIHE)=2700.167 E(IMPR)=162.388 E(VDW )=-5941.982 E(ELEC)=-21815.339 | | E(HARM)=0.000 E(CDIH)=2.613 E(NOE )=15.428 E(SANI)=100.903 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-23397.127 grad(E)=12.288 E(BOND)=759.222 E(ANGL)=645.551 | | E(DIHE)=2700.041 E(IMPR)=172.164 E(VDW )=-6010.408 E(ELEC)=-21783.215 | | E(HARM)=0.000 E(CDIH)=2.868 E(NOE )=15.548 E(SANI)=101.101 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-23373.673 grad(E)=35.232 E(BOND)=748.113 E(ANGL)=657.625 | | E(DIHE)=2699.983 E(IMPR)=323.257 E(VDW )=-6269.776 E(ELEC)=-21653.902 | | E(HARM)=0.000 E(CDIH)=3.252 E(NOE )=16.047 E(SANI)=101.729 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-23457.099 grad(E)=14.843 E(BOND)=750.087 E(ANGL)=646.644 | | E(DIHE)=2699.971 E(IMPR)=180.793 E(VDW )=-6130.807 E(ELEC)=-21723.965 | | E(HARM)=0.000 E(CDIH)=3.034 E(NOE )=15.768 E(SANI)=101.377 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0000 ----------------------- | Etotal =-23555.749 grad(E)=10.378 E(BOND)=735.243 E(ANGL)=638.172 | | E(DIHE)=2700.531 E(IMPR)=161.844 E(VDW )=-6253.124 E(ELEC)=-21659.053 | | E(HARM)=0.000 E(CDIH)=3.011 E(NOE )=16.016 E(SANI)=101.611 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-23627.225 grad(E)=10.935 E(BOND)=733.643 E(ANGL)=653.339 | | E(DIHE)=2701.887 E(IMPR)=172.141 E(VDW )=-6469.849 E(ELEC)=-21540.040 | | E(HARM)=0.000 E(CDIH)=3.015 E(NOE )=16.514 E(SANI)=102.124 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-23737.065 grad(E)=11.001 E(BOND)=735.803 E(ANGL)=646.124 | | E(DIHE)=2702.046 E(IMPR)=161.844 E(VDW )=-6656.214 E(ELEC)=-21448.807 | | E(HARM)=0.000 E(CDIH)=3.130 E(NOE )=17.011 E(SANI)=101.996 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-23743.909 grad(E)=13.936 E(BOND)=741.155 E(ANGL)=648.598 | | E(DIHE)=2702.162 E(IMPR)=175.658 E(VDW )=-6714.085 E(ELEC)=-21419.743 | | E(HARM)=0.000 E(CDIH)=3.175 E(NOE )=17.180 E(SANI)=101.992 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-23837.427 grad(E)=16.095 E(BOND)=750.003 E(ANGL)=643.680 | | E(DIHE)=2702.516 E(IMPR)=183.680 E(VDW )=-6940.048 E(ELEC)=-21300.520 | | E(HARM)=0.000 E(CDIH)=3.317 E(NOE )=17.899 E(SANI)=102.046 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-23841.288 grad(E)=13.140 E(BOND)=746.232 E(ANGL)=641.327 | | E(DIHE)=2702.425 E(IMPR)=169.321 E(VDW )=-6903.412 E(ELEC)=-21320.271 | | E(HARM)=0.000 E(CDIH)=3.292 E(NOE )=17.775 E(SANI)=102.024 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-23910.244 grad(E)=13.003 E(BOND)=765.075 E(ANGL)=650.142 | | E(DIHE)=2702.162 E(IMPR)=173.797 E(VDW )=-7075.774 E(ELEC)=-21249.556 | | E(HARM)=0.000 E(CDIH)=3.689 E(NOE )=18.309 E(SANI)=101.910 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-23911.679 grad(E)=11.342 E(BOND)=761.775 E(ANGL)=647.753 | | E(DIHE)=2702.185 E(IMPR)=165.825 E(VDW )=-7054.633 E(ELEC)=-21258.378 | | E(HARM)=0.000 E(CDIH)=3.637 E(NOE )=18.240 E(SANI)=101.917 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-23968.688 grad(E)=11.835 E(BOND)=774.301 E(ANGL)=656.134 | | E(DIHE)=2702.869 E(IMPR)=167.705 E(VDW )=-7169.990 E(ELEC)=-21224.035 | | E(HARM)=0.000 E(CDIH)=3.962 E(NOE )=18.552 E(SANI)=101.813 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-23968.950 grad(E)=12.647 E(BOND)=775.581 E(ANGL)=657.245 | | E(DIHE)=2702.923 E(IMPR)=170.711 E(VDW )=-7178.232 E(ELEC)=-21221.546 | | E(HARM)=0.000 E(CDIH)=3.986 E(NOE )=18.576 E(SANI)=101.808 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0000 ----------------------- | Etotal =-24047.890 grad(E)=7.107 E(BOND)=785.790 E(ANGL)=669.561 | | E(DIHE)=2703.621 E(IMPR)=151.840 E(VDW )=-7297.750 E(ELEC)=-21185.748 | | E(HARM)=0.000 E(CDIH)=4.116 E(NOE )=18.880 E(SANI)=101.801 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-24061.136 grad(E)=8.649 E(BOND)=798.053 E(ANGL)=685.518 | | E(DIHE)=2704.158 E(IMPR)=158.958 E(VDW )=-7368.992 E(ELEC)=-21163.922 | | E(HARM)=0.000 E(CDIH)=4.198 E(NOE )=19.076 E(SANI)=101.816 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-24123.078 grad(E)=7.040 E(BOND)=815.400 E(ANGL)=687.591 | | E(DIHE)=2704.343 E(IMPR)=152.673 E(VDW )=-7461.619 E(ELEC)=-21146.559 | | E(HARM)=0.000 E(CDIH)=4.038 E(NOE )=19.255 E(SANI)=101.799 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-24153.850 grad(E)=11.216 E(BOND)=850.610 E(ANGL)=703.062 | | E(DIHE)=2704.727 E(IMPR)=169.357 E(VDW )=-7583.806 E(ELEC)=-21122.979 | | E(HARM)=0.000 E(CDIH)=3.838 E(NOE )=19.520 E(SANI)=101.821 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-24210.841 grad(E)=18.281 E(BOND)=893.978 E(ANGL)=715.416 | | E(DIHE)=2705.441 E(IMPR)=191.525 E(VDW )=-7772.740 E(ELEC)=-21069.721 | | E(HARM)=0.000 E(CDIH)=3.332 E(NOE )=19.921 E(SANI)=102.005 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-24220.787 grad(E)=12.785 E(BOND)=879.060 E(ANGL)=708.402 | | E(DIHE)=2705.210 E(IMPR)=167.142 E(VDW )=-7721.266 E(ELEC)=-21084.532 | | E(HARM)=0.000 E(CDIH)=3.464 E(NOE )=19.803 E(SANI)=101.932 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-24272.078 grad(E)=12.686 E(BOND)=902.218 E(ANGL)=711.746 | | E(DIHE)=2705.840 E(IMPR)=175.980 E(VDW )=-7850.912 E(ELEC)=-21042.390 | | E(HARM)=0.000 E(CDIH)=3.296 E(NOE )=20.060 E(SANI)=102.085 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-24275.038 grad(E)=10.028 E(BOND)=896.833 E(ANGL)=709.722 | | E(DIHE)=2705.710 E(IMPR)=164.485 E(VDW )=-7826.804 E(ELEC)=-21050.366 | | E(HARM)=0.000 E(CDIH)=3.326 E(NOE )=20.009 E(SANI)=102.046 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0000 ----------------------- | Etotal =-24327.892 grad(E)=7.822 E(BOND)=894.408 E(ANGL)=700.448 | | E(DIHE)=2706.445 E(IMPR)=157.724 E(VDW )=-7885.906 E(ELEC)=-21026.692 | | E(HARM)=0.000 E(CDIH)=3.484 E(NOE )=20.090 E(SANI)=102.108 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-24357.946 grad(E)=12.209 E(BOND)=898.833 E(ANGL)=698.676 | | E(DIHE)=2707.653 E(IMPR)=174.243 E(VDW )=-7972.646 E(ELEC)=-20990.933 | | E(HARM)=0.000 E(CDIH)=3.737 E(NOE )=20.229 E(SANI)=102.262 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0001 ----------------------- | Etotal =-24408.246 grad(E)=13.662 E(BOND)=891.257 E(ANGL)=698.575 | | E(DIHE)=2709.670 E(IMPR)=181.720 E(VDW )=-8098.336 E(ELEC)=-20918.769 | | E(HARM)=0.000 E(CDIH)=4.207 E(NOE )=20.463 E(SANI)=102.966 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-24417.420 grad(E)=9.076 E(BOND)=890.161 E(ANGL)=695.076 | | E(DIHE)=2709.067 E(IMPR)=163.960 E(VDW )=-8063.783 E(ELEC)=-20939.109 | | E(HARM)=0.000 E(CDIH)=4.069 E(NOE )=20.390 E(SANI)=102.748 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0000 ----------------------- | Etotal =-24464.621 grad(E)=7.397 E(BOND)=880.956 E(ANGL)=686.506 | | E(DIHE)=2709.355 E(IMPR)=159.334 E(VDW )=-8111.497 E(ELEC)=-20917.112 | | E(HARM)=0.000 E(CDIH)=4.395 E(NOE )=20.421 E(SANI)=103.021 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-24490.291 grad(E)=11.694 E(BOND)=876.619 E(ANGL)=686.097 | | E(DIHE)=2709.938 E(IMPR)=172.072 E(VDW )=-8178.862 E(ELEC)=-20885.019 | | E(HARM)=0.000 E(CDIH)=4.927 E(NOE )=20.477 E(SANI)=103.459 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-24508.806 grad(E)=19.952 E(BOND)=872.544 E(ANGL)=683.216 | | E(DIHE)=2711.015 E(IMPR)=203.438 E(VDW )=-8274.990 E(ELEC)=-20834.248 | | E(HARM)=0.000 E(CDIH)=5.319 E(NOE )=20.532 E(SANI)=104.367 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-24531.991 grad(E)=10.352 E(BOND)=871.469 E(ANGL)=681.158 | | E(DIHE)=2710.513 E(IMPR)=165.941 E(VDW )=-8234.706 E(ELEC)=-20855.978 | | E(HARM)=0.000 E(CDIH)=5.145 E(NOE )=20.504 E(SANI)=103.963 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0000 ----------------------- | Etotal =-24586.429 grad(E)=7.435 E(BOND)=859.650 E(ANGL)=664.489 | | E(DIHE)=2710.804 E(IMPR)=156.511 E(VDW )=-8273.874 E(ELEC)=-20833.859 | | E(HARM)=0.000 E(CDIH)=4.912 E(NOE )=20.506 E(SANI)=104.432 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-24624.220 grad(E)=9.453 E(BOND)=852.643 E(ANGL)=652.210 | | E(DIHE)=2711.440 E(IMPR)=163.548 E(VDW )=-8339.932 E(ELEC)=-20794.507 | | E(HARM)=0.000 E(CDIH)=4.529 E(NOE )=20.529 E(SANI)=105.321 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0001 ----------------------- | Etotal =-24683.236 grad(E)=12.700 E(BOND)=845.921 E(ANGL)=647.028 | | E(DIHE)=2712.397 E(IMPR)=175.549 E(VDW )=-8426.780 E(ELEC)=-20768.194 | | E(HARM)=0.000 E(CDIH)=4.437 E(NOE )=20.455 E(SANI)=105.950 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-24684.986 grad(E)=10.862 E(BOND)=845.499 E(ANGL)=645.949 | | E(DIHE)=2712.241 E(IMPR)=167.231 E(VDW )=-8414.632 E(ELEC)=-20772.037 | | E(HARM)=0.000 E(CDIH)=4.450 E(NOE )=20.464 E(SANI)=105.849 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0001 ----------------------- | Etotal =-24736.213 grad(E)=12.635 E(BOND)=835.851 E(ANGL)=652.229 | | E(DIHE)=2712.337 E(IMPR)=170.818 E(VDW )=-8486.774 E(ELEC)=-20751.780 | | E(HARM)=0.000 E(CDIH)=4.522 E(NOE )=20.417 E(SANI)=106.167 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-24737.518 grad(E)=10.841 E(BOND)=836.187 E(ANGL)=649.987 | | E(DIHE)=2712.312 E(IMPR)=164.735 E(VDW )=-8477.238 E(ELEC)=-20754.553 | | E(HARM)=0.000 E(CDIH)=4.512 E(NOE )=20.421 E(SANI)=106.119 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-24786.235 grad(E)=9.948 E(BOND)=827.691 E(ANGL)=666.123 | | E(DIHE)=2712.730 E(IMPR)=159.662 E(VDW )=-8540.950 E(ELEC)=-20742.770 | | E(HARM)=0.000 E(CDIH)=4.775 E(NOE )=20.365 E(SANI)=106.139 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-24786.297 grad(E)=9.617 E(BOND)=827.770 E(ANGL)=665.291 | | E(DIHE)=2712.714 E(IMPR)=158.655 E(VDW )=-8538.816 E(ELEC)=-20743.180 | | E(HARM)=0.000 E(CDIH)=4.766 E(NOE )=20.367 E(SANI)=106.137 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0001 ----------------------- | Etotal =-24828.166 grad(E)=9.569 E(BOND)=817.536 E(ANGL)=674.777 | | E(DIHE)=2712.625 E(IMPR)=158.920 E(VDW )=-8587.127 E(ELEC)=-20736.152 | | E(HARM)=0.000 E(CDIH)=4.952 E(NOE )=20.308 E(SANI)=105.995 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-24828.564 grad(E)=10.497 E(BOND)=816.950 E(ANGL)=676.320 | | E(DIHE)=2712.621 E(IMPR)=161.863 E(VDW )=-8592.186 E(ELEC)=-20735.389 | | E(HARM)=0.000 E(CDIH)=4.973 E(NOE )=20.302 E(SANI)=105.982 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0000 ----------------------- | Etotal =-24894.576 grad(E)=6.858 E(BOND)=796.404 E(ANGL)=673.962 | | E(DIHE)=2712.984 E(IMPR)=149.100 E(VDW )=-8641.076 E(ELEC)=-20716.977 | | E(HARM)=0.000 E(CDIH)=4.845 E(NOE )=20.258 E(SANI)=105.925 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-24924.941 grad(E)=8.244 E(BOND)=785.965 E(ANGL)=687.353 | | E(DIHE)=2713.570 E(IMPR)=150.780 E(VDW )=-8700.210 E(ELEC)=-20693.269 | | E(HARM)=0.000 E(CDIH)=4.696 E(NOE )=20.231 E(SANI)=105.942 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0001 ----------------------- | Etotal =-24973.875 grad(E)=13.273 E(BOND)=770.364 E(ANGL)=670.461 | | E(DIHE)=2714.390 E(IMPR)=167.461 E(VDW )=-8763.565 E(ELEC)=-20663.695 | | E(HARM)=0.000 E(CDIH)=4.573 E(NOE )=20.042 E(SANI)=106.095 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-24974.351 grad(E)=12.109 E(BOND)=770.961 E(ANGL)=671.198 | | E(DIHE)=2714.308 E(IMPR)=162.897 E(VDW )=-8758.083 E(ELEC)=-20666.350 | | E(HARM)=0.000 E(CDIH)=4.583 E(NOE )=20.057 E(SANI)=106.077 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0000 ----------------------- | Etotal =-25026.271 grad(E)=8.047 E(BOND)=760.546 E(ANGL)=658.028 | | E(DIHE)=2715.579 E(IMPR)=155.777 E(VDW )=-8811.624 E(ELEC)=-20635.209 | | E(HARM)=0.000 E(CDIH)=4.462 E(NOE )=19.855 E(SANI)=106.316 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-25026.403 grad(E)=8.441 E(BOND)=760.444 E(ANGL)=657.839 | | E(DIHE)=2715.651 E(IMPR)=156.948 E(VDW )=-8814.363 E(ELEC)=-20633.555 | | E(HARM)=0.000 E(CDIH)=4.457 E(NOE )=19.845 E(SANI)=106.331 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0000 ----------------------- | Etotal =-25059.948 grad(E)=6.477 E(BOND)=747.291 E(ANGL)=647.039 | | E(DIHE)=2715.693 E(IMPR)=152.054 E(VDW )=-8838.722 E(ELEC)=-20613.864 | | E(HARM)=0.000 E(CDIH)=4.458 E(NOE )=19.691 E(SANI)=106.412 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-25063.991 grad(E)=8.673 E(BOND)=742.209 E(ANGL)=643.595 | | E(DIHE)=2715.728 E(IMPR)=158.435 E(VDW )=-8850.250 E(ELEC)=-20604.250 | | E(HARM)=0.000 E(CDIH)=4.462 E(NOE )=19.620 E(SANI)=106.460 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-25106.690 grad(E)=7.877 E(BOND)=725.984 E(ANGL)=631.551 | | E(DIHE)=2715.530 E(IMPR)=157.529 E(VDW )=-8885.082 E(ELEC)=-20582.569 | | E(HARM)=0.000 E(CDIH)=4.762 E(NOE )=19.283 E(SANI)=106.321 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-25107.587 grad(E)=8.979 E(BOND)=724.430 E(ANGL)=630.844 | | E(DIHE)=2715.514 E(IMPR)=160.880 E(VDW )=-8890.684 E(ELEC)=-20578.919 | | E(HARM)=0.000 E(CDIH)=4.816 E(NOE )=19.230 E(SANI)=106.303 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-25156.317 grad(E)=7.293 E(BOND)=701.852 E(ANGL)=619.314 | | E(DIHE)=2715.203 E(IMPR)=153.001 E(VDW )=-8920.373 E(ELEC)=-20555.422 | | E(HARM)=0.000 E(CDIH)=5.003 E(NOE )=18.884 E(SANI)=106.220 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-25156.993 grad(E)=8.198 E(BOND)=699.736 E(ANGL)=618.875 | | E(DIHE)=2715.174 E(IMPR)=155.496 E(VDW )=-8924.068 E(ELEC)=-20552.290 | | E(HARM)=0.000 E(CDIH)=5.029 E(NOE )=18.841 E(SANI)=106.214 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-25188.969 grad(E)=12.649 E(BOND)=686.357 E(ANGL)=602.426 | | E(DIHE)=2715.173 E(IMPR)=167.517 E(VDW )=-8946.348 E(ELEC)=-20543.847 | | E(HARM)=0.000 E(CDIH)=5.046 E(NOE )=18.512 E(SANI)=106.196 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-25189.926 grad(E)=10.796 E(BOND)=687.675 E(ANGL)=604.119 | | E(DIHE)=2715.166 E(IMPR)=161.696 E(VDW )=-8943.282 E(ELEC)=-20545.096 | | E(HARM)=0.000 E(CDIH)=5.043 E(NOE )=18.558 E(SANI)=106.195 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0000 ----------------------- | Etotal =-25236.867 grad(E)=6.247 E(BOND)=683.597 E(ANGL)=589.765 | | E(DIHE)=2715.336 E(IMPR)=147.160 E(VDW )=-8958.641 E(ELEC)=-20543.609 | | E(HARM)=0.000 E(CDIH)=4.971 E(NOE )=18.288 E(SANI)=106.266 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-25247.131 grad(E)=6.938 E(BOND)=685.834 E(ANGL)=585.471 | | E(DIHE)=2715.531 E(IMPR)=147.609 E(VDW )=-8968.598 E(ELEC)=-20542.359 | | E(HARM)=0.000 E(CDIH)=4.923 E(NOE )=18.103 E(SANI)=106.354 | ------------------------------------------------------------------------------- NBONDS: found 759025 intra-atom interactions --------------- cycle= 111 ------ stepsize= 0.0001 ----------------------- | Etotal =-25282.678 grad(E)=6.084 E(BOND)=680.023 E(ANGL)=566.914 | | E(DIHE)=2715.900 E(IMPR)=144.614 E(VDW )=-8977.025 E(ELEC)=-20542.416 | | E(HARM)=0.000 E(CDIH)=4.650 E(NOE )=17.984 E(SANI)=106.679 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-25292.482 grad(E)=9.593 E(BOND)=679.333 E(ANGL)=555.543 | | E(DIHE)=2716.267 E(IMPR)=152.847 E(VDW )=-8983.390 E(ELEC)=-20542.372 | | E(HARM)=0.000 E(CDIH)=4.424 E(NOE )=17.889 E(SANI)=106.978 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0001 ----------------------- | Etotal =-25320.832 grad(E)=10.346 E(BOND)=695.649 E(ANGL)=543.602 | | E(DIHE)=2717.535 E(IMPR)=152.506 E(VDW )=-9006.312 E(ELEC)=-20553.331 | | E(HARM)=0.000 E(CDIH)=4.232 E(NOE )=17.635 E(SANI)=107.652 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-25325.459 grad(E)=7.407 E(BOND)=689.417 E(ANGL)=544.133 | | E(DIHE)=2717.170 E(IMPR)=145.243 E(VDW )=-9000.463 E(ELEC)=-20550.396 | | E(HARM)=0.000 E(CDIH)=4.282 E(NOE )=17.701 E(SANI)=107.455 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0000 ----------------------- | Etotal =-25351.051 grad(E)=6.558 E(BOND)=690.347 E(ANGL)=539.846 | | E(DIHE)=2717.136 E(IMPR)=141.358 E(VDW )=-9017.574 E(ELEC)=-20551.701 | | E(HARM)=0.000 E(CDIH)=4.280 E(NOE )=17.612 E(SANI)=107.645 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-25352.704 grad(E)=8.233 E(BOND)=691.282 E(ANGL)=539.326 | | E(DIHE)=2717.135 E(IMPR)=145.107 E(VDW )=-9023.018 E(ELEC)=-20552.110 | | E(HARM)=0.000 E(CDIH)=4.281 E(NOE )=17.584 E(SANI)=107.710 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0000 ----------------------- | Etotal =-25380.990 grad(E)=7.508 E(BOND)=687.990 E(ANGL)=535.970 | | E(DIHE)=2717.161 E(IMPR)=146.319 E(VDW )=-9051.334 E(ELEC)=-20546.680 | | E(HARM)=0.000 E(CDIH)=4.231 E(NOE )=17.495 E(SANI)=107.859 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-25381.030 grad(E)=7.790 E(BOND)=687.990 E(ANGL)=535.999 | | E(DIHE)=2717.163 E(IMPR)=147.119 E(VDW )=-9052.426 E(ELEC)=-20546.463 | | E(HARM)=0.000 E(CDIH)=4.229 E(NOE )=17.492 E(SANI)=107.865 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-25414.385 grad(E)=5.082 E(BOND)=687.831 E(ANGL)=535.562 | | E(DIHE)=2716.717 E(IMPR)=139.120 E(VDW )=-9083.696 E(ELEC)=-20539.323 | | E(HARM)=0.000 E(CDIH)=4.151 E(NOE )=17.401 E(SANI)=107.852 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-25421.181 grad(E)=6.086 E(BOND)=691.364 E(ANGL)=539.665 | | E(DIHE)=2716.441 E(IMPR)=141.197 E(VDW )=-9104.883 E(ELEC)=-20534.273 | | E(HARM)=0.000 E(CDIH)=4.107 E(NOE )=17.343 E(SANI)=107.857 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-25450.786 grad(E)=7.607 E(BOND)=689.816 E(ANGL)=524.642 | | E(DIHE)=2716.668 E(IMPR)=144.686 E(VDW )=-9134.218 E(ELEC)=-20521.205 | | E(HARM)=0.000 E(CDIH)=3.769 E(NOE )=17.276 E(SANI)=107.779 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-25452.029 grad(E)=9.310 E(BOND)=690.390 E(ANGL)=522.130 | | E(DIHE)=2716.745 E(IMPR)=149.300 E(VDW )=-9141.400 E(ELEC)=-20517.911 | | E(HARM)=0.000 E(CDIH)=3.691 E(NOE )=17.261 E(SANI)=107.765 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0000 ----------------------- | Etotal =-25476.946 grad(E)=7.557 E(BOND)=695.728 E(ANGL)=511.525 | | E(DIHE)=2716.773 E(IMPR)=147.570 E(VDW )=-9176.162 E(ELEC)=-20500.666 | | E(HARM)=0.000 E(CDIH)=3.368 E(NOE )=17.201 E(SANI)=107.716 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-25477.905 grad(E)=6.239 E(BOND)=694.168 E(ANGL)=512.282 | | E(DIHE)=2716.757 E(IMPR)=144.677 E(VDW )=-9170.678 E(ELEC)=-20503.457 | | E(HARM)=0.000 E(CDIH)=3.416 E(NOE )=17.210 E(SANI)=107.720 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-25494.668 grad(E)=4.887 E(BOND)=695.741 E(ANGL)=509.145 | | E(DIHE)=2716.652 E(IMPR)=141.477 E(VDW )=-9184.602 E(ELEC)=-20501.406 | | E(HARM)=0.000 E(CDIH)=3.454 E(NOE )=17.187 E(SANI)=107.685 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-25505.961 grad(E)=6.375 E(BOND)=701.442 E(ANGL)=507.303 | | E(DIHE)=2716.521 E(IMPR)=146.377 E(VDW )=-9208.123 E(ELEC)=-20497.803 | | E(HARM)=0.000 E(CDIH)=3.526 E(NOE )=17.153 E(SANI)=107.643 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0001 ----------------------- | Etotal =-25525.893 grad(E)=9.057 E(BOND)=711.333 E(ANGL)=515.318 | | E(DIHE)=2716.086 E(IMPR)=149.737 E(VDW )=-9243.645 E(ELEC)=-20503.163 | | E(HARM)=0.000 E(CDIH)=3.826 E(NOE )=17.114 E(SANI)=107.501 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-25527.722 grad(E)=7.047 E(BOND)=708.077 E(ANGL)=512.217 | | E(DIHE)=2716.162 E(IMPR)=145.262 E(VDW )=-9235.872 E(ELEC)=-20501.972 | | E(HARM)=0.000 E(CDIH)=3.756 E(NOE )=17.121 E(SANI)=107.527 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-25546.740 grad(E)=7.143 E(BOND)=705.941 E(ANGL)=517.745 | | E(DIHE)=2715.833 E(IMPR)=148.146 E(VDW )=-9257.710 E(ELEC)=-20505.088 | | E(HARM)=0.000 E(CDIH)=3.804 E(NOE )=17.139 E(SANI)=107.452 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-25547.049 grad(E)=6.270 E(BOND)=705.945 E(ANGL)=516.768 | | E(DIHE)=2715.867 E(IMPR)=146.027 E(VDW )=-9255.308 E(ELEC)=-20504.741 | | E(HARM)=0.000 E(CDIH)=3.798 E(NOE )=17.136 E(SANI)=107.459 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0000 ----------------------- | Etotal =-25567.471 grad(E)=5.118 E(BOND)=700.862 E(ANGL)=520.791 | | E(DIHE)=2715.868 E(IMPR)=143.141 E(VDW )=-9269.024 E(ELEC)=-20507.357 | | E(HARM)=0.000 E(CDIH)=3.710 E(NOE )=17.169 E(SANI)=107.368 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-25572.407 grad(E)=7.488 E(BOND)=698.972 E(ANGL)=526.946 | | E(DIHE)=2715.898 E(IMPR)=146.497 E(VDW )=-9279.464 E(ELEC)=-20509.402 | | E(HARM)=0.000 E(CDIH)=3.643 E(NOE )=17.197 E(SANI)=107.307 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0001 ----------------------- | Etotal =-25586.661 grad(E)=8.004 E(BOND)=703.407 E(ANGL)=544.397 | | E(DIHE)=2716.059 E(IMPR)=150.213 E(VDW )=-9306.855 E(ELEC)=-20521.728 | | E(HARM)=0.000 E(CDIH)=3.563 E(NOE )=17.255 E(SANI)=107.027 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-25590.048 grad(E)=5.575 E(BOND)=701.106 E(ANGL)=537.992 | | E(DIHE)=2715.998 E(IMPR)=143.667 E(VDW )=-9298.749 E(ELEC)=-20517.990 | | E(HARM)=0.000 E(CDIH)=3.587 E(NOE )=17.235 E(SANI)=107.107 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0000 ----------------------- | Etotal =-25607.520 grad(E)=4.453 E(BOND)=699.137 E(ANGL)=535.010 | | E(DIHE)=2716.018 E(IMPR)=141.760 E(VDW )=-9307.688 E(ELEC)=-20519.625 | | E(HARM)=0.000 E(CDIH)=3.593 E(NOE )=17.263 E(SANI)=107.011 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-25622.116 grad(E)=6.466 E(BOND)=700.188 E(ANGL)=535.056 | | E(DIHE)=2716.126 E(IMPR)=147.110 E(VDW )=-9325.428 E(ELEC)=-20522.952 | | E(HARM)=0.000 E(CDIH)=3.622 E(NOE )=17.330 E(SANI)=106.832 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0001 ----------------------- | Etotal =-25614.900 grad(E)=16.683 E(BOND)=700.952 E(ANGL)=528.570 | | E(DIHE)=2715.370 E(IMPR)=177.432 E(VDW )=-9345.721 E(ELEC)=-20519.270 | | E(HARM)=0.000 E(CDIH)=3.690 E(NOE )=17.408 E(SANI)=106.668 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-25636.497 grad(E)=6.847 E(BOND)=699.000 E(ANGL)=530.338 | | E(DIHE)=2715.764 E(IMPR)=146.712 E(VDW )=-9334.757 E(ELEC)=-20521.318 | | E(HARM)=0.000 E(CDIH)=3.650 E(NOE )=17.362 E(SANI)=106.752 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0000 ----------------------- | Etotal =-25657.371 grad(E)=4.815 E(BOND)=695.851 E(ANGL)=524.430 | | E(DIHE)=2715.585 E(IMPR)=142.332 E(VDW )=-9345.205 E(ELEC)=-20518.070 | | E(HARM)=0.000 E(CDIH)=3.646 E(NOE )=17.386 E(SANI)=106.674 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-25662.727 grad(E)=6.376 E(BOND)=695.081 E(ANGL)=521.619 | | E(DIHE)=2715.461 E(IMPR)=146.271 E(VDW )=-9353.464 E(ELEC)=-20515.369 | | E(HARM)=0.000 E(CDIH)=3.643 E(NOE )=17.409 E(SANI)=106.621 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0001 ----------------------- | Etotal =-25685.906 grad(E)=6.735 E(BOND)=691.437 E(ANGL)=522.671 | | E(DIHE)=2714.980 E(IMPR)=147.757 E(VDW )=-9377.848 E(ELEC)=-20512.304 | | E(HARM)=0.000 E(CDIH)=3.515 E(NOE )=17.455 E(SANI)=106.432 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-25685.928 grad(E)=6.933 E(BOND)=691.417 E(ANGL)=522.811 | | E(DIHE)=2714.966 E(IMPR)=148.278 E(VDW )=-9378.591 E(ELEC)=-20512.204 | | E(HARM)=0.000 E(CDIH)=3.511 E(NOE )=17.457 E(SANI)=106.426 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-25708.891 grad(E)=6.046 E(BOND)=681.663 E(ANGL)=523.417 | | E(DIHE)=2714.489 E(IMPR)=146.725 E(VDW )=-9397.229 E(ELEC)=-20505.070 | | E(HARM)=0.000 E(CDIH)=3.377 E(NOE )=17.438 E(SANI)=106.300 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-25708.894 grad(E)=5.984 E(BOND)=681.737 E(ANGL)=523.364 | | E(DIHE)=2714.494 E(IMPR)=146.573 E(VDW )=-9397.031 E(ELEC)=-20505.149 | | E(HARM)=0.000 E(CDIH)=3.378 E(NOE )=17.438 E(SANI)=106.301 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0001 ----------------------- | Etotal =-25730.211 grad(E)=6.004 E(BOND)=675.357 E(ANGL)=528.048 | | E(DIHE)=2714.524 E(IMPR)=145.477 E(VDW )=-9415.892 E(ELEC)=-20504.556 | | E(HARM)=0.000 E(CDIH)=3.275 E(NOE )=17.426 E(SANI)=106.128 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-25731.957 grad(E)=7.823 E(BOND)=673.714 E(ANGL)=530.864 | | E(DIHE)=2714.549 E(IMPR)=149.277 E(VDW )=-9422.776 E(ELEC)=-20504.314 | | E(HARM)=0.000 E(CDIH)=3.237 E(NOE )=17.424 E(SANI)=106.068 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0000 ----------------------- | Etotal =-25749.450 grad(E)=7.308 E(BOND)=671.200 E(ANGL)=541.248 | | E(DIHE)=2714.894 E(IMPR)=150.455 E(VDW )=-9448.721 E(ELEC)=-20504.920 | | E(HARM)=0.000 E(CDIH)=3.149 E(NOE )=17.419 E(SANI)=105.825 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-25750.536 grad(E)=5.780 E(BOND)=671.229 E(ANGL)=538.642 | | E(DIHE)=2714.819 E(IMPR)=146.971 E(VDW )=-9443.837 E(ELEC)=-20504.813 | | E(HARM)=0.000 E(CDIH)=3.165 E(NOE )=17.419 E(SANI)=105.869 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0000 ----------------------- | Etotal =-25767.301 grad(E)=4.513 E(BOND)=669.431 E(ANGL)=535.106 | | E(DIHE)=2714.773 E(IMPR)=144.298 E(VDW )=-9452.711 E(ELEC)=-20504.554 | | E(HARM)=0.000 E(CDIH)=3.190 E(NOE )=17.381 E(SANI)=105.784 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-25784.696 grad(E)=5.353 E(BOND)=671.435 E(ANGL)=532.989 | | E(DIHE)=2714.778 E(IMPR)=147.396 E(VDW )=-9473.604 E(ELEC)=-20503.867 | | E(HARM)=0.000 E(CDIH)=3.268 E(NOE )=17.298 E(SANI)=105.612 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0001 ----------------------- | Etotal =-25809.775 grad(E)=8.173 E(BOND)=685.910 E(ANGL)=533.634 | | E(DIHE)=2714.321 E(IMPR)=155.249 E(VDW )=-9514.116 E(ELEC)=-20510.573 | | E(HARM)=0.000 E(CDIH)=3.273 E(NOE )=17.246 E(SANI)=105.282 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-25810.219 grad(E)=7.236 E(BOND)=683.690 E(ANGL)=532.975 | | E(DIHE)=2714.365 E(IMPR)=152.263 E(VDW )=-9509.549 E(ELEC)=-20509.802 | | E(HARM)=0.000 E(CDIH)=3.272 E(NOE )=17.251 E(SANI)=105.316 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0001 ----------------------- | Etotal =-25820.412 grad(E)=10.801 E(BOND)=700.731 E(ANGL)=540.366 | | E(DIHE)=2714.489 E(IMPR)=162.724 E(VDW )=-9549.856 E(ELEC)=-20514.425 | | E(HARM)=0.000 E(CDIH)=3.267 E(NOE )=17.211 E(SANI)=105.082 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-25826.170 grad(E)=6.318 E(BOND)=693.390 E(ANGL)=536.471 | | E(DIHE)=2714.427 E(IMPR)=151.609 E(VDW )=-9535.009 E(ELEC)=-20512.710 | | E(HARM)=0.000 E(CDIH)=3.267 E(NOE )=17.223 E(SANI)=105.162 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0000 ----------------------- | Etotal =-25843.665 grad(E)=4.130 E(BOND)=699.570 E(ANGL)=539.770 | | E(DIHE)=2714.230 E(IMPR)=147.188 E(VDW )=-9557.231 E(ELEC)=-20512.747 | | E(HARM)=0.000 E(CDIH)=3.266 E(NOE )=17.200 E(SANI)=105.088 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-25848.233 grad(E)=5.106 E(BOND)=706.066 E(ANGL)=544.163 | | E(DIHE)=2714.082 E(IMPR)=150.119 E(VDW )=-9575.399 E(ELEC)=-20512.752 | | E(HARM)=0.000 E(CDIH)=3.266 E(NOE )=17.184 E(SANI)=105.038 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0001 ----------------------- | Etotal =-25868.399 grad(E)=4.507 E(BOND)=710.139 E(ANGL)=546.160 | | E(DIHE)=2714.035 E(IMPR)=147.725 E(VDW )=-9605.579 E(ELEC)=-20506.421 | | E(HARM)=0.000 E(CDIH)=3.277 E(NOE )=17.173 E(SANI)=105.094 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-25873.161 grad(E)=6.726 E(BOND)=715.183 E(ANGL)=550.220 | | E(DIHE)=2714.047 E(IMPR)=151.756 E(VDW )=-9628.495 E(ELEC)=-20501.482 | | E(HARM)=0.000 E(CDIH)=3.288 E(NOE )=17.168 E(SANI)=105.155 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0001 ----------------------- | Etotal =-25879.902 grad(E)=10.089 E(BOND)=724.520 E(ANGL)=550.102 | | E(DIHE)=2713.967 E(IMPR)=160.166 E(VDW )=-9673.211 E(ELEC)=-20481.377 | | E(HARM)=0.000 E(CDIH)=3.292 E(NOE )=17.126 E(SANI)=105.513 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-25887.571 grad(E)=5.215 E(BOND)=719.425 E(ANGL)=548.530 | | E(DIHE)=2713.976 E(IMPR)=149.204 E(VDW )=-9654.626 E(ELEC)=-20489.863 | | E(HARM)=0.000 E(CDIH)=3.288 E(NOE )=17.142 E(SANI)=105.352 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0000 ----------------------- | Etotal =-25900.062 grad(E)=4.556 E(BOND)=721.447 E(ANGL)=543.390 | | E(DIHE)=2714.028 E(IMPR)=147.189 E(VDW )=-9670.369 E(ELEC)=-20481.659 | | E(HARM)=0.000 E(CDIH)=3.230 E(NOE )=17.176 E(SANI)=105.506 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-25904.716 grad(E)=7.306 E(BOND)=724.811 E(ANGL)=539.183 | | E(DIHE)=2714.106 E(IMPR)=151.025 E(VDW )=-9687.181 E(ELEC)=-20472.733 | | E(HARM)=0.000 E(CDIH)=3.170 E(NOE )=17.217 E(SANI)=105.685 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0000 ----------------------- | Etotal =-25924.720 grad(E)=3.903 E(BOND)=735.030 E(ANGL)=535.567 | | E(DIHE)=2714.589 E(IMPR)=145.639 E(VDW )=-9723.735 E(ELEC)=-20458.242 | | E(HARM)=0.000 E(CDIH)=3.016 E(NOE )=17.402 E(SANI)=106.016 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-25925.293 grad(E)=4.321 E(BOND)=737.788 E(ANGL)=535.525 | | E(DIHE)=2714.703 E(IMPR)=146.383 E(VDW )=-9730.880 E(ELEC)=-20455.328 | | E(HARM)=0.000 E(CDIH)=2.987 E(NOE )=17.441 E(SANI)=106.088 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0000 ----------------------- | Etotal =-25937.011 grad(E)=3.585 E(BOND)=737.131 E(ANGL)=532.793 | | E(DIHE)=2714.594 E(IMPR)=144.472 E(VDW )=-9744.084 E(ELEC)=-20448.572 | | E(HARM)=0.000 E(CDIH)=2.972 E(NOE )=17.519 E(SANI)=106.165 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-25950.000 grad(E)=5.462 E(BOND)=739.549 E(ANGL)=530.726 | | E(DIHE)=2714.398 E(IMPR)=147.034 E(VDW )=-9778.020 E(ELEC)=-20430.747 | | E(HARM)=0.000 E(CDIH)=2.941 E(NOE )=17.733 E(SANI)=106.387 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-25941.087 grad(E)=14.840 E(BOND)=743.976 E(ANGL)=540.331 | | E(DIHE)=2714.830 E(IMPR)=170.498 E(VDW )=-9829.813 E(ELEC)=-20408.587 | | E(HARM)=0.000 E(CDIH)=3.033 E(NOE )=18.070 E(SANI)=106.576 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-25960.444 grad(E)=5.703 E(BOND)=740.267 E(ANGL)=533.459 | | E(DIHE)=2714.560 E(IMPR)=145.570 E(VDW )=-9800.220 E(ELEC)=-20421.391 | | E(HARM)=0.000 E(CDIH)=2.979 E(NOE )=17.872 E(SANI)=106.460 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0000 ----------------------- | Etotal =-25973.647 grad(E)=3.992 E(BOND)=739.297 E(ANGL)=537.073 | | E(DIHE)=2714.457 E(IMPR)=143.878 E(VDW )=-9823.162 E(ELEC)=-20412.751 | | E(HARM)=0.000 E(CDIH)=3.055 E(NOE )=18.001 E(SANI)=106.505 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-25974.646 grad(E)=4.867 E(BOND)=739.375 E(ANGL)=538.895 | | E(DIHE)=2714.426 E(IMPR)=145.959 E(VDW )=-9831.327 E(ELEC)=-20409.631 | | E(HARM)=0.000 E(CDIH)=3.083 E(NOE )=18.049 E(SANI)=106.523 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-25990.143 grad(E)=3.565 E(BOND)=735.857 E(ANGL)=540.356 | | E(DIHE)=2714.226 E(IMPR)=143.424 E(VDW )=-9852.260 E(ELEC)=-20399.641 | | E(HARM)=0.000 E(CDIH)=3.172 E(NOE )=18.132 E(SANI)=106.590 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-25995.853 grad(E)=4.845 E(BOND)=734.382 E(ANGL)=544.858 | | E(DIHE)=2714.048 E(IMPR)=145.901 E(VDW )=-9874.348 E(ELEC)=-20388.869 | | E(HARM)=0.000 E(CDIH)=3.275 E(NOE )=18.225 E(SANI)=106.676 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0001 ----------------------- | Etotal =-25991.713 grad(E)=11.873 E(BOND)=736.550 E(ANGL)=553.630 | | E(DIHE)=2714.285 E(IMPR)=166.738 E(VDW )=-9921.274 E(ELEC)=-20370.286 | | E(HARM)=0.000 E(CDIH)=3.295 E(NOE )=18.509 E(SANI)=106.841 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-26005.108 grad(E)=4.985 E(BOND)=734.269 E(ANGL)=547.637 | | E(DIHE)=2714.139 E(IMPR)=146.833 E(VDW )=-9895.911 E(ELEC)=-20380.453 | | E(HARM)=0.000 E(CDIH)=3.283 E(NOE )=18.351 E(SANI)=106.745 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-26019.308 grad(E)=3.923 E(BOND)=730.044 E(ANGL)=544.080 | | E(DIHE)=2713.956 E(IMPR)=145.714 E(VDW )=-9913.206 E(ELEC)=-20368.423 | | E(HARM)=0.000 E(CDIH)=3.247 E(NOE )=18.425 E(SANI)=106.856 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-26024.980 grad(E)=5.949 E(BOND)=727.437 E(ANGL)=542.808 | | E(DIHE)=2713.774 E(IMPR)=149.503 E(VDW )=-9932.600 E(ELEC)=-20354.617 | | E(HARM)=0.000 E(CDIH)=3.208 E(NOE )=18.513 E(SANI)=106.995 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0001 ----------------------- | Etotal =-26021.975 grad(E)=11.343 E(BOND)=719.175 E(ANGL)=542.468 | | E(DIHE)=2713.662 E(IMPR)=166.076 E(VDW )=-9967.527 E(ELEC)=-20324.891 | | E(HARM)=0.000 E(CDIH)=3.176 E(NOE )=18.638 E(SANI)=107.248 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-26034.214 grad(E)=4.395 E(BOND)=722.705 E(ANGL)=541.601 | | E(DIHE)=2713.707 E(IMPR)=148.758 E(VDW )=-9949.051 E(ELEC)=-20340.804 | | E(HARM)=0.000 E(CDIH)=3.193 E(NOE )=18.570 E(SANI)=107.107 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0000 ----------------------- | Etotal =-26042.709 grad(E)=3.741 E(BOND)=718.239 E(ANGL)=541.336 | | E(DIHE)=2713.594 E(IMPR)=147.994 E(VDW )=-9959.432 E(ELEC)=-20333.378 | | E(HARM)=0.000 E(CDIH)=3.207 E(NOE )=18.613 E(SANI)=107.118 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-26058.650 grad(E)=4.566 E(BOND)=704.632 E(ANGL)=546.363 | | E(DIHE)=2713.176 E(IMPR)=151.939 E(VDW )=-10001.781 E(ELEC)=-20302.261 | | E(HARM)=0.000 E(CDIH)=3.277 E(NOE )=18.802 E(SANI)=107.202 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-26058.486 grad(E)=11.528 E(BOND)=693.780 E(ANGL)=550.447 | | E(DIHE)=2713.330 E(IMPR)=170.987 E(VDW )=-10053.022 E(ELEC)=-20263.821 | | E(HARM)=0.000 E(CDIH)=3.350 E(NOE )=18.968 E(SANI)=107.496 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-26070.808 grad(E)=5.440 E(BOND)=698.002 E(ANGL)=547.061 | | E(DIHE)=2713.240 E(IMPR)=152.127 E(VDW )=-10027.657 E(ELEC)=-20283.113 | | E(HARM)=0.000 E(CDIH)=3.312 E(NOE )=18.882 E(SANI)=107.337 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-26080.427 grad(E)=6.405 E(BOND)=694.336 E(ANGL)=545.494 | | E(DIHE)=2713.336 E(IMPR)=155.557 E(VDW )=-10053.658 E(ELEC)=-20265.313 | | E(HARM)=0.000 E(CDIH)=3.319 E(NOE )=18.944 E(SANI)=107.559 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-26080.864 grad(E)=5.279 E(BOND)=694.787 E(ANGL)=545.540 | | E(DIHE)=2713.317 E(IMPR)=153.328 E(VDW )=-10049.224 E(ELEC)=-20268.383 | | E(HARM)=0.000 E(CDIH)=3.318 E(NOE )=18.933 E(SANI)=107.519 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0000 ----------------------- | Etotal =-26095.306 grad(E)=3.516 E(BOND)=694.467 E(ANGL)=542.439 | | E(DIHE)=2713.578 E(IMPR)=149.121 E(VDW )=-10069.490 E(ELEC)=-20255.446 | | E(HARM)=0.000 E(CDIH)=3.301 E(NOE )=18.967 E(SANI)=107.757 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-26101.106 grad(E)=3.953 E(BOND)=696.167 E(ANGL)=541.873 | | E(DIHE)=2713.904 E(IMPR)=149.439 E(VDW )=-10092.278 E(ELEC)=-20240.550 | | E(HARM)=0.000 E(CDIH)=3.282 E(NOE )=19.011 E(SANI)=108.045 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0001 ----------------------- | Etotal =-26117.022 grad(E)=3.966 E(BOND)=698.059 E(ANGL)=536.993 | | E(DIHE)=2713.720 E(IMPR)=147.998 E(VDW )=-10115.238 E(ELEC)=-20229.222 | | E(HARM)=0.000 E(CDIH)=3.291 E(NOE )=19.026 E(SANI)=108.351 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-26122.104 grad(E)=6.510 E(BOND)=701.854 E(ANGL)=534.788 | | E(DIHE)=2713.590 E(IMPR)=151.772 E(VDW )=-10136.854 E(ELEC)=-20218.261 | | E(HARM)=0.000 E(CDIH)=3.303 E(NOE )=19.045 E(SANI)=108.659 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-26128.581 grad(E)=9.596 E(BOND)=716.420 E(ANGL)=539.999 | | E(DIHE)=2713.195 E(IMPR)=158.798 E(VDW )=-10187.866 E(ELEC)=-20200.749 | | E(HARM)=0.000 E(CDIH)=3.329 E(NOE )=19.176 E(SANI)=109.118 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-26134.519 grad(E)=5.252 E(BOND)=709.503 E(ANGL)=536.844 | | E(DIHE)=2713.344 E(IMPR)=149.633 E(VDW )=-10167.295 E(ELEC)=-20207.909 | | E(HARM)=0.000 E(CDIH)=3.317 E(NOE )=19.120 E(SANI)=108.926 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0000 ----------------------- | Etotal =-26146.407 grad(E)=4.141 E(BOND)=712.895 E(ANGL)=538.634 | | E(DIHE)=2713.371 E(IMPR)=147.383 E(VDW )=-10188.275 E(ELEC)=-20201.884 | | E(HARM)=0.000 E(CDIH)=3.325 E(NOE )=19.171 E(SANI)=108.973 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-26150.307 grad(E)=6.017 E(BOND)=717.392 E(ANGL)=541.433 | | E(DIHE)=2713.415 E(IMPR)=150.471 E(VDW )=-10208.671 E(ELEC)=-20195.930 | | E(HARM)=0.000 E(CDIH)=3.335 E(NOE )=19.224 E(SANI)=109.024 | ------------------------------------------------------------------------------- NBONDS: found 753181 intra-atom interactions --------------- cycle= 193 ------ stepsize= 0.0001 ----------------------- | Etotal =-26167.972 grad(E)=4.828 E(BOND)=720.377 E(ANGL)=541.433 | | E(DIHE)=2713.199 E(IMPR)=149.087 E(VDW )=-10244.388 E(ELEC)=-20179.339 | | E(HARM)=0.000 E(CDIH)=3.357 E(NOE )=19.246 E(SANI)=109.057 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-26168.228 grad(E)=5.401 E(BOND)=721.095 E(ANGL)=541.806 | | E(DIHE)=2713.174 E(IMPR)=150.248 E(VDW )=-10249.137 E(ELEC)=-20177.089 | | E(HARM)=0.000 E(CDIH)=3.361 E(NOE )=19.249 E(SANI)=109.064 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-26184.063 grad(E)=3.856 E(BOND)=725.642 E(ANGL)=542.991 | | E(DIHE)=2713.497 E(IMPR)=146.890 E(VDW )=-10284.438 E(ELEC)=-20160.311 | | E(HARM)=0.000 E(CDIH)=3.335 E(NOE )=19.314 E(SANI)=109.019 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-26184.561 grad(E)=4.399 E(BOND)=727.000 E(ANGL)=543.710 | | E(DIHE)=2713.570 E(IMPR)=148.034 E(VDW )=-10291.783 E(ELEC)=-20156.763 | | E(HARM)=0.000 E(CDIH)=3.330 E(NOE )=19.328 E(SANI)=109.012 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0001 ----------------------- | Etotal =-26197.474 grad(E)=5.352 E(BOND)=726.519 E(ANGL)=537.818 | | E(DIHE)=2713.737 E(IMPR)=149.261 E(VDW )=-10317.426 E(ELEC)=-20139.071 | | E(HARM)=0.000 E(CDIH)=3.295 E(NOE )=19.362 E(SANI)=109.031 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-26198.028 grad(E)=6.543 E(BOND)=726.741 E(ANGL)=536.841 | | E(DIHE)=2713.789 E(IMPR)=151.338 E(VDW )=-10323.852 E(ELEC)=-20134.580 | | E(HARM)=0.000 E(CDIH)=3.288 E(NOE )=19.372 E(SANI)=109.037 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0000 ----------------------- | Etotal =-26210.772 grad(E)=4.111 E(BOND)=726.750 E(ANGL)=531.994 | | E(DIHE)=2714.101 E(IMPR)=149.462 E(VDW )=-10354.651 E(ELEC)=-20110.234 | | E(HARM)=0.000 E(CDIH)=3.289 E(NOE )=19.409 E(SANI)=109.109 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-26210.810 grad(E)=3.906 E(BOND)=726.664 E(ANGL)=532.120 | | E(DIHE)=2714.083 E(IMPR)=149.095 E(VDW )=-10353.079 E(ELEC)=-20111.493 | | E(HARM)=0.000 E(CDIH)=3.289 E(NOE )=19.407 E(SANI)=109.105 | ------------------------------------------------------------------------------- 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 5677 SELRPN> (not resname TIP* ) SELRPN: 2290 atoms have been selected out of 5677 IGROup> end CNSsolve> CNSsolve> {* -- prepare names for output files -- *} CNSsolve> if ( $count < 10 ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($filename= $outname+"0"+encode($count)+".pdb") CNSsolve> evaluate ($waternam= $outwatr+"0"+encode($count)+"_waterEnd.pdb") CNSsolve> evaluate ($viofile= $outname+"0"+encode($count)+".vio") CNSsolve> else CNSsolve> evaluate ($filename= $outname+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "refinedPDB/resa_11.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_11_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_11.vio" (string) CNSsolve> end if CNSsolve> CNSsolve> set display_file=$viofile end ASSFIL: file resa_11.vio opened. CNSsolve> set print_file=$viofile end CNSsolve> energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 7060 exclusions and 5857 interactions(1-4) --------------- cycle= 1 -------------------------------------------------- | Etotal =-5136.271 grad(E)=7.106 E(BOND)=434.865 E(ANGL)=503.531 | | E(DIHE)=678.521 E(IMPR)=149.095 E(VDW )=-1076.235 E(ELEC)=-5957.848 | | E(HARM)=0.000 E(CDIH)=3.289 E(NOE )=19.407 E(SANI)=109.105 | ------------------------------------------------------------------------------- CNSsolve> CNSsolve> @TOPOWAT:print_coorheader.cns ASSFIL: file print_coorheader.cns opened. CNSsolve>!$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 =-5136.271 grad(E)=7.106 E(BOND)=434.865 E(ANGL)=503.531 | | E(DIHE)=678.521 E(IMPR)=149.095 E(VDW )=-1076.235 E(ELEC)=-5957.848 | | E(HARM)=0.000 E(CDIH)=3.289 E(NOE )=19.407 E(SANI)=109.105 | ------------------------------------------------------------------------------- CNSsolve>set echo on end CNSsolve> CNSsolve>! noe CNSsolve>print threshold=0.2 noe CNSsolve>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.100788E-01 (real) CNSsolve>evaluate ($vio_noe=$violations) EVALUATE: symbol $VIO_NOE set to 1.00000 (real) CNSsolve> CNSsolve>! dihe CNSsolve>print threshold=5.0 cdih Total number of dihedral angle restraints= 196 overall scale = 200.0000 Number of dihedral angle restraints= 196 Number of violations greater than 5.000: 0 RMS deviation= 0.525 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.524812 (real) CNSsolve>evaluate ($vio_cdih=$violations) EVALUATE: symbol $VIO_CDIH set to 0.00000 (real) CNSsolve> CNSsolve>print thres=0.05 bonds Number of violations greater 0.050: 1 RMS deviation= 0.014 CNSsolve>evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.137503E-01 (real) CNSsolve> CNSsolve>print thres=5. angles Number of violations greater 5.000: 0 RMS deviation= 0.888 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.888268 (real) CNSsolve> CNSsolve>print thres=5. impropers Number of violations greater 5.000: 36 RMS deviation= 1.781 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.78114 (real) CNSsolve> CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 1198 RMS deviation= 40.982 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 40.9816 (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 $RMS_SANI set to 1.65437 (real) CNSsolve> evaluate ($vio_sani=$violations) EVALUATE: symbol $VIO_SANI set to 16.0000 (real) CNSsolve> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> sani print threshold=2.0 class rdc2 end CNSsolve> end if CNSsolve>end if CNSsolve> CNSsolve>! remarks initial random number seed: $seed CNSsolve>remarks =============================================================== CNSsolve>remarks overall bonds angles improper dihe CNSsolve>remarks energies: $ener, $bond, $angl, $impr, $dihe CNSsolve>remarks vdw: $vdw elec: $elec CNSsolve>remarks noe: $noe cdih: $cdih sani: $sani CNSsolve>remarks =============================================================== CNSsolve>remarks bonds,angles,impropers,dihe,noe,cdih CNSsolve>remarks rms-dev.: $rms_bonds,$rms_angles,$rms_impropers,$rms_dihedrals,$rms_noe,$rms_cdih CNSsolve>remarks =============================================================== CNSsolve>remarks violations.: CNSsolve>remarks noe(>0.2): $vio_noe, cdih(>5): $vio_cdih, sani (>2Hz): $vio_sani CNSsolve>remarks =============================================================== CNSsolve> CNSsolve> CNSsolve> display overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,sani CNSsolve> display energies: $ener, $bond, $angl, $impr, $dihe, $vdw, $elec, $noe, $cdih, $sani CNSsolve> do (q=1) (all) SELRPN: 5677 atoms have been selected out of 5677 CNSsolve> CNSsolve> write coordinates sele= ((not resn TIP3) and not resn ANI) output =$filename end SELRPN: 2282 atoms have been selected out of 5677 ASSFIL: file resa_11.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_11_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: 23258064 bytes Maximum dynamic memory overhead: 3856 bytes Program started at: 14:40:21 on 29-Apr-2011 Program stopped at: 14:47:10 on 29-Apr-2011 CPU time used: 407.6460 seconds ============================================================