============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.3 Status: General release ============================================================ Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano, P.Gros, R.W.Grosse-Kunstleve,J.-S.Jiang,J.M.Krahn, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, G.F.Schroeder, T.Simonson, G.L.Warren. Copyright (c) 1997-2010 Yale University ============================================================ Running on machine: hostname unknown (x86_64/Linux,64-bit) with 8 threads Program started by: gliu Program started at: 14:40:23 on 29-Apr-2011 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve>!$Revision: 2.6 $ CNSsolve>!$Date: 2002/07/23 16:19:27 $ CNSsolve>!$RCSfile: re_h2o.inp,v $ CNSsolve> CNSsolve>{* ========================================================================== *} CNSsolve>remarks re_h2o.inp (derived from sa_l.inp) CNSsolve>remarks Author: Michael Nilges, Jens Linge 26.8.98 CNSsolve>remarks seperated from ARIA1.2 and modified by Jinwon Jung 2003.2.25 CNSsolve>remarks modified for refinement in water of monomers, dimers, RDC, metals CNSsolve>remarks Roberto Tejero, 2011 CNSsolve>{* ========================================================================== *} CNSsolve> CNSsolve>{* ============ things you want to change ================= *} CNSsolve>evaluate ($seed = 896515518 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.896516E+09 (real) CNSsolve>evaluate ($count = 1 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 1.00000 (real) CNSsolve>evaluate ($strucfile = "or36_h2o.mtf") {* molec. topology file *} EVALUATE: symbol $STRUCFILE set to "or36_h2o.mtf" (string) CNSsolve>evaluate ($Noeavg = sum) {* Your choice of center, sum *} Assuming literal string "SUM" EVALUATE: symbol $NOEAVG set to "SUM" (string) CNSsolve>evaluate ($xtimes = 1.0) {* apply user selected scale *} EVALUATE: symbol $XTIMES set to 1.00000 (real) CNSsolve>evaluate ($miparm = "PARAM19") {* choice of OPLSX|PARAM19|PARMALLH6|CONTACT *} EVALUATE: symbol $MIPARM set to "PARAM19" (string) CNSsolve>{* === data for the dynamics: cycles and timesteps ==== *} CNSsolve>evaluate ($heatingc = "400") {* heating cycles -- 200 (doubled if RDC) *} EVALUATE: symbol $HEATINGC set to "400" (string) CNSsolve>evaluate ($hotcycle = "2000") {* hot stage cycles -- 1000 (doubled if RDC) *} EVALUATE: symbol $HOTCYCLE set to "2000" (string) CNSsolve>evaluate ($coolcycl = "400") {* cooling cycles -- 200 (doubled if RDC) *} EVALUATE: symbol $COOLCYCL set to "400" (string) CNSsolve>evaluate ($timestepHeat = 0.004 ) {* timestep at heating -- 0.004 *} EVALUATE: symbol $TIMESTEPHEAT set to 0.400000E-02 (real) CNSsolve>evaluate ($timestepHot = 0.004 ) {* timestep at hot stage -- 0.004 *} EVALUATE: symbol $TIMESTEPHOT set to 0.400000E-02 (real) CNSsolve>evaluate ($timestepCool = 0.001 ) {* timestep at cooling -- 0.003 *} EVALUATE: symbol $TIMESTEPCOOL set to 0.100000E-02 (real) CNSsolve>evaluate ($WaterWanted = "yes") EVALUATE: symbol $WATERWANTED set to "yes" (string) CNSsolve> CNSsolve>{* ============= Things you _may_ want to change ============ *} CNSsolve>evaluate ($rootname = "cnsPDB/sa_cns_") EVALUATE: symbol $ROOTNAME set to "cnsPDB/sa_cns_" (string) CNSsolve>evaluate ($outname = "refinedPDB/resa_") EVALUATE: symbol $OUTNAME set to "refinedPDB/resa_" (string) CNSsolve>evaluate ($outwatr = "refinedPDB_w/resa_") EVALUATE: symbol $OUTWATR set to "refinedPDB_w/resa_" (string) CNSsolve>evaluate ($finomega = 100) EVALUATE: symbol $FINOMEGA set to 100.000 (real) CNSsolve>evaluate ($wpdb = "TOPOWAT:boxtyp20.pdb") {* For generate_water.cns *} EVALUATE: symbol $WPDB set to "TOPOWAT:boxtyp20.pdb" (string) CNSsolve>evaluate ($HaveDisu = "no") {* -- Getting ready for S-S bridges -- *} EVALUATE: symbol $HAVEDISU set to "no" (string) CNSsolve>evaluate ($HaveNoe = "yes") ! change to "no" if no NOE data EVALUATE: symbol $HAVENOE set to "yes" (string) CNSsolve>evaluate ($HaveMetalNoe = "no") ! change to "no" if no metal NOE data EVALUATE: symbol $HAVEMETALNOE set to "no" (string) CNSsolve>evaluate ($HaveHbond = "yes") ! EVALUATE: symbol $HAVEHBOND set to "yes" (string) CNSsolve>evaluate ($HaveDih = "yes") ! change to "no" if no DIH data EVALUATE: symbol $HAVEDIH set to "yes" (string) CNSsolve>evaluate ($HaveRDC1 = "yes") ! EVALUATE: symbol $HAVERDC1 set to "yes" (string) CNSsolve>evaluate ($HaveRDC2 = "yes") ! EVALUATE: symbol $HAVERDC2 set to "yes" (string) CNSsolve>evaluate ($noe_rstrs = "or36_noe.tbl") ! File holding the NOE data EVALUATE: symbol $NOE_RSTRS set to "or36_noe.tbl" (string) CNSsolve>evaluate ($metalnoe_rstrs = "or36_metal.tbl") ! File holding NOEs from and to metal EVALUATE: symbol $METALNOE_RSTRS set to "or36_metal.tbl" (string) CNSsolve>evaluate ($hbn_rstrs = "or36_hbond.tbl") ! File for hydrogen bond EVALUATE: symbol $HBN_RSTRS set to "or36_hbond.tbl" (string) CNSsolve>evaluate ($dih_rstrs = "or36_dihe.tbl") ! File holding DIHEDRAL data EVALUATE: symbol $DIH_RSTRS set to "or36_dihe.tbl" (string) CNSsolve>evaluate ($HaveDimer = "no") EVALUATE: symbol $HAVEDIMER set to "no" (string) CNSsolve>evaluate ($HaveSymmetry = "no") EVALUATE: symbol $HAVESYMMETRY set to "no" (string) CNSsolve>evaluate ($Elecs = "short") ! Electrostatics cutoffs, can be long or short EVALUATE: symbol $ELECS set to "short" (string) CNSsolve> CNSsolve>{* Activate if dimer *} CNSsolve>if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($ini_ncs = WNCSI) CNSsolve> evaluate ($fin_ncs = WNCSF) CNSsolve> evaluate ($ncs_fac = ($fin_ncs/$ini_ncs)^(1/20)) CNSsolve> evaluate ($k_ncs = $ini_ncs) CNSsolve>end if CNSsolve> CNSsolve>{* RDC data only loaded if needed *} CNSsolve>if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1_f = 0.2 ) EVALUATE: symbol $KSANI1_F set to 0.200000 (real) CNSsolve> evaluate ($ksani1_i = 0.01) EVALUATE: symbol $KSANI1_I set to 0.100000E-01 (real) CNSsolve> evaluate ($sani1_fctr = ($ksani1_f/$ksani1_i)^(1/20)) EVALUATE: symbol $SANI1_FCTR set to 1.16159 (real) CNSsolve> evaluate ($axispdb1 = "ORI1_or36_01.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB1 set to "ORI1_or36_01.pdb" (string) CNSsolve> evaluate ($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 = 6.366 ) EVALUATE: symbol $DA1 set to 6.36600 (real) CNSsolve> evaluate ($rhomb1 = 0.572 ) EVALUATE: symbol $RHOMB1 set to 0.572000 (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_01.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB2 set to "ORI2_or36_01.pdb" (string) CNSsolve> evaluate ($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 = -6.742 ) EVALUATE: symbol $DA2 set to -6.74200 (real) CNSsolve> evaluate ($rhomb2 = 0.244 ) EVALUATE: symbol $RHOMB2 set to 0.244000 (real) CNSsolve> end if CNSsolve>end if CNSsolve> CNSsolve>{******************* not yet developed CNSsolve>evaluate ($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 $PDBFILE set to "cnsPDB/sa_cns_1.pdb" (string) CNSsolve> structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 1000000) NBOND= 0(MAXB= 1000000) -> NTHETA= 0(MAXT= 2000000) NGRP= 0(MAXGRP= 1000000) -> NPHI= 0(MAXP= 2000000) NIMPHI= 0(MAXIMP= 1000000) -> NNB= 0(MAXNB= 1000000) CNSsolve> structure STRUcture> @@$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_1.pdb opened. COOR>REMARK FILENAME="sa_cns_1.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 14:40:07 created by user: gliu COOR>REMARK VERSION:1.3 COOR>ATOM 1 HA MET A 1 1.587 0.648 -1.942 1.00 25.11 A COOR>ATOM 2 CB MET A 1 3.505 0.535 -0.998 1.00 51.01 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_01.pdb opened. COOR>ATOM 9900 X ANI 900 28.469 15.453 -33.135 1.00 0.00 COOR>ATOM 9901 Y ANI 900 29.734 14.872 -33.385 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_01.pdb opened. COOR>ATOM 9904 X ANI 901 42.862 14.653 -77.626 1.00 0.00 COOR>ATOM 9905 Y ANI 901 41.919 14.126 -76.713 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 = 24.015000 CNSsolve> evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 24.0150 (real) CNSsolve> show min (x) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -20.834000 CNSsolve> evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -20.8340 (real) CNSsolve> evaluate ($x_centr = -0.5*($xmin + $xmax) ) EVALUATE: symbol $X_CENTR set to -1.59050 (real) CNSsolve> show max (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 6.911000 CNSsolve> evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 6.91100 (real) CNSsolve> show min (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -27.999000 CNSsolve> evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -27.9990 (real) CNSsolve> evaluate ($y_centr = -0.5*($ymin + $ymax) ) EVALUATE: symbol $Y_CENTR set to 10.5440 (real) CNSsolve> show max (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 10.026000 CNSsolve> evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 10.0260 (real) CNSsolve> show min (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -38.209000 CNSsolve> evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -38.2090 (real) CNSsolve> evaluate ($z_centr = -0.5*($zmin + $zmax) ) EVALUATE: symbol $Z_CENTR set to 14.0915 (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 =( -1.590500 10.544000 14.091500 ) 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 = 22.424500 CNSsolve>evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 22.4245 (real) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -22.424500 CNSsolve>evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -22.4245 (real) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 17.455000 CNSsolve>evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 17.4550 (real) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -17.455000 CNSsolve>evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -17.4550 (real) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 24.117500 CNSsolve>evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 24.1175 (real) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -24.117500 CNSsolve>evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -24.1175 (real) CNSsolve> CNSsolve> CNSsolve>! loop over several iterations of water filling and dynamics CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>! determine how many boxes are necessary in each dimension CNSsolve>eval ($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 $XMTRAN set to 23.3965 (real) CNSsolve>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $YMTRAN set to 18.4270 (real) CNSsolve>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $ZMTRAN set to 25.0895 (real) CNSsolve> CNSsolve>set echo on message on end CNSsolve>eval ($xcount=0) EVALUATE: symbol $XCOUNT set to 0.00000 (real) CNSsolve>eval ($xtrans = $xmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $XTRANS set to -42.2525 (real) CNSsolve>while ($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 $XTRANS set to -23.3965 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -37.2830 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -18.4270 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.9455 (real) CNSsolve> while ($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 $ZTRANS set to -25.0895 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-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 =( -23.396500 -18.427000 -25.089500 ) COOR: selected 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 $thickness) SELRPN: 216 atoms have been selected out of 2938 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 2938 Status of internal molecular topology database: -> NATOM= 2290(MAXA= 1000000) NBOND= 2300(MAXB= 1000000) -> NTHETA= 4190(MAXT= 2000000) NGRP= 138(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W111" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2290 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -6.23350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-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 =( -23.396500 -18.427000 -6.233500 ) COOR: selected 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: 8 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 $thickness) SELRPN: 189 atoms have been selected out of 2938 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 591 atoms have been selected out of 2938 Status of internal molecular topology database: -> NATOM= 2347(MAXA= 1000000) NBOND= 2338(MAXB= 1000000) -> NTHETA= 4209(MAXT= 2000000) NGRP= 157(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 57 atoms have been selected out of 2347 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 12.6225 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2995(MAXA= 1000000) NBOND= 2770(MAXB= 1000000) -> NTHETA= 4425(MAXT= 2000000) NGRP= 373(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2995 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2995 COOR: using atom subset. COOR: translation vector =( -23.396500 -18.427000 12.622500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2995 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 11 atoms have been selected out of 2995 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2995 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 175 atoms have been selected out of 2995 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 558 atoms have been selected out of 2995 Status of internal molecular topology database: -> NATOM= 2437(MAXA= 1000000) NBOND= 2398(MAXB= 1000000) -> NTHETA= 4239(MAXT= 2000000) NGRP= 187(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 90 atoms have been selected out of 2437 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 31.4785 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3085(MAXA= 1000000) NBOND= 2830(MAXB= 1000000) -> NTHETA= 4455(MAXT= 2000000) NGRP= 403(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3085 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3085 COOR: using atom subset. COOR: translation vector =( -23.396500 -18.427000 31.478500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3085 CNSsolve> ! all new water 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 3085 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3085 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3085 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3085 Status of internal molecular topology database: -> NATOM= 2437(MAXA= 1000000) NBOND= 2398(MAXB= 1000000) -> NTHETA= 4239(MAXT= 2000000) NGRP= 187(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2437 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 0.429000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.9455 (real) CNSsolve> while ($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 $ZTRANS set to -25.0895 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3085(MAXA= 1000000) NBOND= 2830(MAXB= 1000000) -> NTHETA= 4455(MAXT= 2000000) NGRP= 403(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3085 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3085 COOR: using atom subset. COOR: translation vector =( -23.396500 0.429000 -25.089500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3085 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 9 atoms have been selected out of 3085 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3085 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 179 atoms have been selected out of 3085 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 564 atoms have been selected out of 3085 Status of internal molecular topology database: -> NATOM= 2521(MAXA= 1000000) NBOND= 2454(MAXB= 1000000) -> NTHETA= 4267(MAXT= 2000000) NGRP= 215(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 84 atoms have been selected out of 2521 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -6.23350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3169(MAXA= 1000000) NBOND= 2886(MAXB= 1000000) -> NTHETA= 4483(MAXT= 2000000) NGRP= 431(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3169 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3169 COOR: using atom subset. COOR: translation vector =( -23.396500 0.429000 -6.233500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3169 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 69 atoms have been selected out of 3169 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3169 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 88 atoms have been selected out of 3169 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 471 atoms have been selected out of 3169 Status of internal molecular topology database: -> NATOM= 2698(MAXA= 1000000) NBOND= 2572(MAXB= 1000000) -> NTHETA= 4326(MAXT= 2000000) NGRP= 274(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 177 atoms have been selected out of 2698 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 12.6225 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3346(MAXA= 1000000) NBOND= 3004(MAXB= 1000000) -> NTHETA= 4542(MAXT= 2000000) NGRP= 490(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3346 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3346 COOR: using atom subset. COOR: translation vector =( -23.396500 0.429000 12.622500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3346 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 60 atoms have been selected out of 3346 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3346 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 86 atoms have been selected out of 3346 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 438 atoms have been selected out of 3346 Status of internal molecular topology database: -> NATOM= 2908(MAXA= 1000000) NBOND= 2712(MAXB= 1000000) -> NTHETA= 4396(MAXT= 2000000) NGRP= 344(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 210 atoms have been selected out of 2908 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 31.4785 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3556(MAXA= 1000000) NBOND= 3144(MAXB= 1000000) -> NTHETA= 4612(MAXT= 2000000) NGRP= 560(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3556 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3556 COOR: using atom subset. COOR: translation vector =( -23.396500 0.429000 31.478500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3556 CNSsolve> ! all new water 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 3556 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3556 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 202 atoms have been selected out of 3556 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 609 atoms have been selected out of 3556 Status of internal molecular topology database: -> NATOM= 2947(MAXA= 1000000) NBOND= 2738(MAXB= 1000000) -> NTHETA= 4409(MAXT= 2000000) NGRP= 357(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 39 atoms have been selected out of 2947 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 19.2850 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.9455 (real) CNSsolve> while ($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 $ZTRANS set to -25.0895 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3595(MAXA= 1000000) NBOND= 3170(MAXB= 1000000) -> NTHETA= 4625(MAXT= 2000000) NGRP= 573(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3595 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3595 COOR: using atom subset. COOR: translation vector =( -23.396500 19.285000 -25.089500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3595 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 3 atoms have been selected out of 3595 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3595 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 196 atoms have been selected out of 3595 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 597 atoms have been selected out of 3595 Status of internal molecular topology database: -> NATOM= 2998(MAXA= 1000000) NBOND= 2772(MAXB= 1000000) -> NTHETA= 4426(MAXT= 2000000) NGRP= 374(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 51 atoms have been selected out of 2998 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -6.23350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3646(MAXA= 1000000) NBOND= 3204(MAXB= 1000000) -> NTHETA= 4642(MAXT= 2000000) NGRP= 590(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3646 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3646 COOR: using atom subset. COOR: translation vector =( -23.396500 19.285000 -6.233500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3646 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 13 atoms have been selected out of 3646 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3646 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 165 atoms have been selected out of 3646 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 534 atoms have been selected out of 3646 Status of internal molecular topology database: -> NATOM= 3112(MAXA= 1000000) NBOND= 2848(MAXB= 1000000) -> NTHETA= 4464(MAXT= 2000000) NGRP= 412(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 114 atoms have been selected out of 3112 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 12.6225 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3760(MAXA= 1000000) NBOND= 3280(MAXB= 1000000) -> NTHETA= 4680(MAXT= 2000000) NGRP= 628(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3760 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3760 COOR: using atom subset. COOR: translation vector =( -23.396500 19.285000 12.622500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3760 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 9 atoms have been selected out of 3760 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3760 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 176 atoms have been selected out of 3760 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 555 atoms have been selected out of 3760 Status of internal molecular topology database: -> NATOM= 3205(MAXA= 1000000) NBOND= 2910(MAXB= 1000000) -> NTHETA= 4495(MAXT= 2000000) NGRP= 443(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 93 atoms have been selected out of 3205 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 31.4785 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3853(MAXA= 1000000) NBOND= 3342(MAXB= 1000000) -> NTHETA= 4711(MAXT= 2000000) NGRP= 659(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3853 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3853 COOR: using atom subset. COOR: translation vector =( -23.396500 19.285000 31.478500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3853 CNSsolve> ! all new water 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 3853 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3853 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3853 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3853 Status of internal molecular topology database: -> NATOM= 3205(MAXA= 1000000) NBOND= 2910(MAXB= 1000000) -> NTHETA= 4495(MAXT= 2000000) NGRP= 443(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3205 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to -4.54050 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -37.2830 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -18.4270 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.9455 (real) CNSsolve> while ($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 $ZTRANS set to -25.0895 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3853(MAXA= 1000000) NBOND= 3342(MAXB= 1000000) -> NTHETA= 4711(MAXT= 2000000) NGRP= 659(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3853 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3853 COOR: using atom subset. COOR: translation vector =( -4.540500 -18.427000 -25.089500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3853 CNSsolve> ! all new water 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 3853 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3853 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 187 atoms have been selected out of 3853 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 564 atoms have been selected out of 3853 Status of internal molecular topology database: -> NATOM= 3289(MAXA= 1000000) NBOND= 2966(MAXB= 1000000) -> NTHETA= 4523(MAXT= 2000000) NGRP= 471(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 84 atoms have been selected out of 3289 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -6.23350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3937(MAXA= 1000000) NBOND= 3398(MAXB= 1000000) -> NTHETA= 4739(MAXT= 2000000) NGRP= 687(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3937 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3937 COOR: using atom subset. COOR: translation vector =( -4.540500 -18.427000 -6.233500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3937 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 69 atoms have been selected out of 3937 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3937 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 80 atoms have been selected out of 3937 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 447 atoms have been selected out of 3937 Status of internal molecular topology database: -> NATOM= 3490(MAXA= 1000000) NBOND= 3100(MAXB= 1000000) -> NTHETA= 4590(MAXT= 2000000) NGRP= 538(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 201 atoms have been selected out of 3490 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 12.6225 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4138(MAXA= 1000000) NBOND= 3532(MAXB= 1000000) -> NTHETA= 4806(MAXT= 2000000) NGRP= 754(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4138 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4138 COOR: using atom subset. COOR: translation vector =( -4.540500 -18.427000 12.622500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4138 CNSsolve> ! all new water 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 4138 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4138 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 154 atoms have been selected out of 4138 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 531 atoms have been selected out of 4138 Status of internal molecular topology database: -> NATOM= 3607(MAXA= 1000000) NBOND= 3178(MAXB= 1000000) -> NTHETA= 4629(MAXT= 2000000) NGRP= 577(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 117 atoms have been selected out of 3607 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 31.4785 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4255(MAXA= 1000000) NBOND= 3610(MAXB= 1000000) -> NTHETA= 4845(MAXT= 2000000) NGRP= 793(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4255 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4255 COOR: using atom subset. COOR: translation vector =( -4.540500 -18.427000 31.478500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4255 CNSsolve> ! all new water 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 4255 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4255 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4255 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4255 Status of internal molecular topology database: -> NATOM= 3607(MAXA= 1000000) NBOND= 3178(MAXB= 1000000) -> NTHETA= 4629(MAXT= 2000000) NGRP= 577(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3607 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 0.429000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.9455 (real) CNSsolve> while ($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 $ZTRANS set to -25.0895 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4255(MAXA= 1000000) NBOND= 3610(MAXB= 1000000) -> NTHETA= 4845(MAXT= 2000000) NGRP= 793(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4255 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4255 COOR: using atom subset. COOR: translation vector =( -4.540500 0.429000 -25.089500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4255 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 71 atoms have been selected out of 4255 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4255 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 75 atoms have been selected out of 4255 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 438 atoms have been selected out of 4255 Status of internal molecular topology database: -> NATOM= 3817(MAXA= 1000000) NBOND= 3318(MAXB= 1000000) -> NTHETA= 4699(MAXT= 2000000) NGRP= 647(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 210 atoms have been selected out of 3817 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -6.23350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4465(MAXA= 1000000) NBOND= 3750(MAXB= 1000000) -> NTHETA= 4915(MAXT= 2000000) NGRP= 863(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4465 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4465 COOR: using atom subset. COOR: translation vector =( -4.540500 0.429000 -6.233500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4465 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 214 atoms have been selected out of 4465 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4465 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 0 atoms have been selected out of 4465 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 4465 Status of internal molecular topology database: -> NATOM= 3823(MAXA= 1000000) NBOND= 3322(MAXB= 1000000) -> NTHETA= 4701(MAXT= 2000000) NGRP= 649(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 3823 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 12.6225 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4471(MAXA= 1000000) NBOND= 3754(MAXB= 1000000) -> NTHETA= 4917(MAXT= 2000000) NGRP= 865(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4471 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4471 COOR: using atom subset. COOR: translation vector =( -4.540500 0.429000 12.622500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4471 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 190 atoms have been selected out of 4471 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4471 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 2 atoms have been selected out of 4471 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 576 atoms have been selected out of 4471 Status of internal molecular topology database: -> NATOM= 3895(MAXA= 1000000) NBOND= 3370(MAXB= 1000000) -> NTHETA= 4725(MAXT= 2000000) NGRP= 673(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 72 atoms have been selected out of 3895 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 31.4785 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4543(MAXA= 1000000) NBOND= 3802(MAXB= 1000000) -> NTHETA= 4941(MAXT= 2000000) NGRP= 889(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4543 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4543 COOR: using atom subset. COOR: translation vector =( -4.540500 0.429000 31.478500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4543 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 11 atoms have been selected out of 4543 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4543 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 161 atoms have been selected out of 4543 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 516 atoms have been selected out of 4543 Status of internal molecular topology database: -> NATOM= 4027(MAXA= 1000000) NBOND= 3458(MAXB= 1000000) -> NTHETA= 4769(MAXT= 2000000) NGRP= 717(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 132 atoms have been selected out of 4027 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 19.2850 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.9455 (real) CNSsolve> while ($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 $ZTRANS set to -25.0895 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4675(MAXA= 1000000) NBOND= 3890(MAXB= 1000000) -> NTHETA= 4985(MAXT= 2000000) NGRP= 933(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4675 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4675 COOR: using atom subset. COOR: translation vector =( -4.540500 19.285000 -25.089500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4675 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 11 atoms have been selected out of 4675 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4675 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 170 atoms have been selected out of 4675 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 543 atoms have been selected out of 4675 Status of internal molecular topology database: -> NATOM= 4132(MAXA= 1000000) NBOND= 3528(MAXB= 1000000) -> NTHETA= 4804(MAXT= 2000000) NGRP= 752(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 105 atoms have been selected out of 4132 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -6.23350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4780(MAXA= 1000000) NBOND= 3960(MAXB= 1000000) -> NTHETA= 5020(MAXT= 2000000) NGRP= 968(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4780 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4780 COOR: using atom subset. COOR: translation vector =( -4.540500 19.285000 -6.233500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4780 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 84 atoms have been selected out of 4780 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4780 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 73 atoms have been selected out of 4780 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 471 atoms have been selected out of 4780 Status of internal molecular topology database: -> NATOM= 4309(MAXA= 1000000) NBOND= 3646(MAXB= 1000000) -> NTHETA= 4863(MAXT= 2000000) NGRP= 811(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 177 atoms have been selected out of 4309 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 12.6225 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4957(MAXA= 1000000) NBOND= 4078(MAXB= 1000000) -> NTHETA= 5079(MAXT= 2000000) NGRP= 1027(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4957 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4957 COOR: using atom subset. COOR: translation vector =( -4.540500 19.285000 12.622500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4957 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 56 atoms have been selected out of 4957 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4957 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 91 atoms have been selected out of 4957 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 441 atoms have been selected out of 4957 Status of internal molecular topology database: -> NATOM= 4516(MAXA= 1000000) NBOND= 3784(MAXB= 1000000) -> NTHETA= 4932(MAXT= 2000000) NGRP= 880(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 207 atoms have been selected out of 4516 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 31.4785 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5164(MAXA= 1000000) NBOND= 4216(MAXB= 1000000) -> NTHETA= 5148(MAXT= 2000000) NGRP= 1096(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5164 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5164 COOR: using atom subset. COOR: translation vector =( -4.540500 19.285000 31.478500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5164 CNSsolve> ! all new water 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 5164 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5164 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 208 atoms have been selected out of 5164 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 624 atoms have been selected out of 5164 Status of internal molecular topology database: -> NATOM= 4540(MAXA= 1000000) NBOND= 3800(MAXB= 1000000) -> NTHETA= 4940(MAXT= 2000000) NGRP= 888(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 24 atoms have been selected out of 4540 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 14.3155 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -37.2830 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -18.4270 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.9455 (real) CNSsolve> while ($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 $ZTRANS set to -25.0895 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5188(MAXA= 1000000) NBOND= 4232(MAXB= 1000000) -> NTHETA= 5156(MAXT= 2000000) NGRP= 1104(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5188 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5188 COOR: using atom subset. COOR: translation vector =( 14.315500 -18.427000 -25.089500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5188 CNSsolve> ! all new water 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 5188 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5188 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 209 atoms have been selected out of 5188 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 627 atoms have been selected out of 5188 Status of internal molecular topology database: -> NATOM= 4561(MAXA= 1000000) NBOND= 3814(MAXB= 1000000) -> NTHETA= 4947(MAXT= 2000000) NGRP= 895(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 21 atoms have been selected out of 4561 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -6.23350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5209(MAXA= 1000000) NBOND= 4246(MAXB= 1000000) -> NTHETA= 5163(MAXT= 2000000) NGRP= 1111(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5209 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5209 COOR: using atom subset. COOR: translation vector =( 14.315500 -18.427000 -6.233500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5209 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 20 atoms have been selected out of 5209 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5209 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 160 atoms have been selected out of 5209 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 540 atoms have been selected out of 5209 Status of internal molecular topology database: -> NATOM= 4669(MAXA= 1000000) NBOND= 3886(MAXB= 1000000) -> NTHETA= 4983(MAXT= 2000000) NGRP= 931(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 108 atoms have been selected out of 4669 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 12.6225 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5317(MAXA= 1000000) NBOND= 4318(MAXB= 1000000) -> NTHETA= 5199(MAXT= 2000000) NGRP= 1147(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5317 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5317 COOR: using atom subset. COOR: translation vector =( 14.315500 -18.427000 12.622500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5317 CNSsolve> ! all new water 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 5317 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5317 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 190 atoms have been selected out of 5317 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 588 atoms have been selected out of 5317 Status of internal molecular topology database: -> NATOM= 4729(MAXA= 1000000) NBOND= 3926(MAXB= 1000000) -> NTHETA= 5003(MAXT= 2000000) NGRP= 951(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 60 atoms have been selected out of 4729 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 31.4785 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5377(MAXA= 1000000) NBOND= 4358(MAXB= 1000000) -> NTHETA= 5219(MAXT= 2000000) NGRP= 1167(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5377 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5377 COOR: using atom subset. COOR: translation vector =( 14.315500 -18.427000 31.478500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5377 CNSsolve> ! all new water 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 5377 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5377 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5377 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5377 Status of internal molecular topology database: -> NATOM= 4729(MAXA= 1000000) NBOND= 3926(MAXB= 1000000) -> NTHETA= 5003(MAXT= 2000000) NGRP= 951(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4729 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 0.429000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.9455 (real) CNSsolve> while ($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 $ZTRANS set to -25.0895 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5377(MAXA= 1000000) NBOND= 4358(MAXB= 1000000) -> NTHETA= 5219(MAXT= 2000000) NGRP= 1167(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5377 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5377 COOR: using atom subset. COOR: translation vector =( 14.315500 0.429000 -25.089500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5377 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 7 atoms have been selected out of 5377 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5377 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 179 atoms have been selected out of 5377 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 558 atoms have been selected out of 5377 Status of internal molecular topology database: -> NATOM= 4819(MAXA= 1000000) NBOND= 3986(MAXB= 1000000) -> NTHETA= 5033(MAXT= 2000000) NGRP= 981(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 90 atoms have been selected out of 4819 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -6.23350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5467(MAXA= 1000000) NBOND= 4418(MAXB= 1000000) -> NTHETA= 5249(MAXT= 2000000) NGRP= 1197(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5467 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5467 COOR: using atom subset. COOR: translation vector =( 14.315500 0.429000 -6.233500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5467 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 102 atoms have been selected out of 5467 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5467 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 48 atoms have been selected out of 5467 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 450 atoms have been selected out of 5467 Status of internal molecular topology database: -> NATOM= 5017(MAXA= 1000000) NBOND= 4118(MAXB= 1000000) -> NTHETA= 5099(MAXT= 2000000) NGRP= 1047(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 198 atoms have been selected out of 5017 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 12.6225 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5665(MAXA= 1000000) NBOND= 4550(MAXB= 1000000) -> NTHETA= 5315(MAXT= 2000000) NGRP= 1263(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5665 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5665 COOR: using atom subset. COOR: translation vector =( 14.315500 0.429000 12.622500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5665 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 98 atoms have been selected out of 5665 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5665 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 32 atoms have been selected out of 5665 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 390 atoms have been selected out of 5665 Status of internal molecular topology database: -> NATOM= 5275(MAXA= 1000000) NBOND= 4290(MAXB= 1000000) -> NTHETA= 5185(MAXT= 2000000) NGRP= 1133(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 258 atoms have been selected out of 5275 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 31.4785 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5923(MAXA= 1000000) NBOND= 4722(MAXB= 1000000) -> NTHETA= 5401(MAXT= 2000000) NGRP= 1349(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5923 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5923 COOR: using atom subset. COOR: translation vector =( 14.315500 0.429000 31.478500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5923 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 10 atoms have been selected out of 5923 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5923 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 180 atoms have been selected out of 5923 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 570 atoms have been selected out of 5923 Status of internal molecular topology database: -> NATOM= 5353(MAXA= 1000000) NBOND= 4342(MAXB= 1000000) -> NTHETA= 5211(MAXT= 2000000) NGRP= 1159(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 78 atoms have been selected out of 5353 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 19.2850 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.9455 (real) CNSsolve> while ($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 $ZTRANS set to -25.0895 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6001(MAXA= 1000000) NBOND= 4774(MAXB= 1000000) -> NTHETA= 5427(MAXT= 2000000) NGRP= 1375(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6001 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6001 COOR: using atom subset. COOR: translation vector =( 14.315500 19.285000 -25.089500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6001 CNSsolve> ! all new water 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 6001 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6001 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6001 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6001 Status of internal molecular topology database: -> NATOM= 5353(MAXA= 1000000) NBOND= 4342(MAXB= 1000000) -> NTHETA= 5211(MAXT= 2000000) NGRP= 1159(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5353 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -6.23350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6001(MAXA= 1000000) NBOND= 4774(MAXB= 1000000) -> NTHETA= 5427(MAXT= 2000000) NGRP= 1375(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6001 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6001 COOR: using atom subset. COOR: translation vector =( 14.315500 19.285000 -6.233500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6001 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 14 atoms have been selected out of 6001 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6001 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 164 atoms have been selected out of 6001 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 534 atoms have been selected out of 6001 Status of internal molecular topology database: -> NATOM= 5467(MAXA= 1000000) NBOND= 4418(MAXB= 1000000) -> NTHETA= 5249(MAXT= 2000000) NGRP= 1197(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 114 atoms have been selected out of 5467 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 12.6225 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6115(MAXA= 1000000) NBOND= 4850(MAXB= 1000000) -> NTHETA= 5465(MAXT= 2000000) NGRP= 1413(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6115 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6115 COOR: using atom subset. COOR: translation vector =( 14.315500 19.285000 12.622500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6115 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 49 atoms have been selected out of 6115 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6115 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 102 atoms have been selected out of 6115 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 453 atoms have been selected out of 6115 Status of internal molecular topology database: -> NATOM= 5662(MAXA= 1000000) NBOND= 4548(MAXB= 1000000) -> NTHETA= 5314(MAXT= 2000000) NGRP= 1262(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 195 atoms have been selected out of 5662 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 31.4785 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6310(MAXA= 1000000) NBOND= 4980(MAXB= 1000000) -> NTHETA= 5530(MAXT= 2000000) NGRP= 1478(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6310 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6310 COOR: using atom subset. COOR: translation vector =( 14.315500 19.285000 31.478500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6310 CNSsolve> ! all new water 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 6310 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6310 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 195 atoms have been selected out of 6310 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 588 atoms have been selected out of 6310 Status of internal molecular topology database: -> NATOM= 5722(MAXA= 1000000) NBOND= 4588(MAXB= 1000000) -> NTHETA= 5334(MAXT= 2000000) NGRP= 1282(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 60 atoms have been selected out of 5722 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as false CNSsolve> eval ($ycount=$ycount+1) CNSsolve> eval ($ytrans = $ytrans + $boxlength) CNSsolve> CNSsolve> eval ($zcount=0) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) CNSsolve> while ($ztrans < $zmtran) loop wat3 CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve>end loop wat1 CNSsolve>while ($xtrans < $xmtran) loop wat1 NEXTCD: condition evaluated as true CNSsolve> eval ($xcount=$xcount+1) EVALUATE: symbol $XCOUNT set to 4.00000 (real) CNSsolve> eval ($xtrans = $xtrans + $boxlength) EVALUATE: symbol $XTRANS set to 33.1715 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -37.2830 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -18.4270 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.9455 (real) CNSsolve> while ($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 $ZTRANS set to -25.0895 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6370(MAXA= 1000000) NBOND= 5020(MAXB= 1000000) -> NTHETA= 5550(MAXT= 2000000) NGRP= 1498(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6370 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6370 COOR: using atom subset. COOR: translation vector =( 33.171500 -18.427000 -25.089500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6370 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6370 Status of internal molecular topology database: -> NATOM= 5722(MAXA= 1000000) NBOND= 4588(MAXB= 1000000) -> NTHETA= 5334(MAXT= 2000000) NGRP= 1282(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W411" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5722 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -6.23350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6370(MAXA= 1000000) NBOND= 5020(MAXB= 1000000) -> NTHETA= 5550(MAXT= 2000000) NGRP= 1498(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6370 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6370 COOR: using atom subset. COOR: translation vector =( 33.171500 -18.427000 -6.233500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6370 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6370 Status of internal molecular topology database: -> NATOM= 5722(MAXA= 1000000) NBOND= 4588(MAXB= 1000000) -> NTHETA= 5334(MAXT= 2000000) NGRP= 1282(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W412" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5722 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 12.6225 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6370(MAXA= 1000000) NBOND= 5020(MAXB= 1000000) -> NTHETA= 5550(MAXT= 2000000) NGRP= 1498(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6370 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6370 COOR: using atom subset. COOR: translation vector =( 33.171500 -18.427000 12.622500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6370 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6370 Status of internal molecular topology database: -> NATOM= 5722(MAXA= 1000000) NBOND= 4588(MAXB= 1000000) -> NTHETA= 5334(MAXT= 2000000) NGRP= 1282(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W413" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5722 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 31.4785 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6370(MAXA= 1000000) NBOND= 5020(MAXB= 1000000) -> NTHETA= 5550(MAXT= 2000000) NGRP= 1498(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6370 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6370 COOR: using atom subset. COOR: translation vector =( 33.171500 -18.427000 31.478500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6370 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6370 Status of internal molecular topology database: -> NATOM= 5722(MAXA= 1000000) NBOND= 4588(MAXB= 1000000) -> NTHETA= 5334(MAXT= 2000000) NGRP= 1282(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W414" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5722 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 0.429000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.9455 (real) CNSsolve> while ($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 $ZTRANS set to -25.0895 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6370(MAXA= 1000000) NBOND= 5020(MAXB= 1000000) -> NTHETA= 5550(MAXT= 2000000) NGRP= 1498(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6370 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6370 COOR: using atom subset. COOR: translation vector =( 33.171500 0.429000 -25.089500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6370 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6370 Status of internal molecular topology database: -> NATOM= 5722(MAXA= 1000000) NBOND= 4588(MAXB= 1000000) -> NTHETA= 5334(MAXT= 2000000) NGRP= 1282(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W421" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5722 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -6.23350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6370(MAXA= 1000000) NBOND= 5020(MAXB= 1000000) -> NTHETA= 5550(MAXT= 2000000) NGRP= 1498(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6370 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6370 COOR: using atom subset. COOR: translation vector =( 33.171500 0.429000 -6.233500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6370 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6370 Status of internal molecular topology database: -> NATOM= 5722(MAXA= 1000000) NBOND= 4588(MAXB= 1000000) -> NTHETA= 5334(MAXT= 2000000) NGRP= 1282(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W422" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5722 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 12.6225 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6370(MAXA= 1000000) NBOND= 5020(MAXB= 1000000) -> NTHETA= 5550(MAXT= 2000000) NGRP= 1498(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6370 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6370 COOR: using atom subset. COOR: translation vector =( 33.171500 0.429000 12.622500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 2 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6370 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 193 atoms have been selected out of 6370 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 585 atoms have been selected out of 6370 Status of internal molecular topology database: -> NATOM= 5785(MAXA= 1000000) NBOND= 4630(MAXB= 1000000) -> NTHETA= 5355(MAXT= 2000000) NGRP= 1303(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W423" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 63 atoms have been selected out of 5785 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 31.4785 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6433(MAXA= 1000000) NBOND= 5062(MAXB= 1000000) -> NTHETA= 5571(MAXT= 2000000) NGRP= 1519(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6433 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6433 COOR: using atom subset. COOR: translation vector =( 33.171500 0.429000 31.478500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 215 atoms have been selected out of 6433 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 6433 Status of internal molecular topology database: -> NATOM= 5788(MAXA= 1000000) NBOND= 4632(MAXB= 1000000) -> NTHETA= 5356(MAXT= 2000000) NGRP= 1304(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W424" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 5788 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 19.2850 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.9455 (real) CNSsolve> while ($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 $ZTRANS set to -25.0895 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6436(MAXA= 1000000) NBOND= 5064(MAXB= 1000000) -> NTHETA= 5572(MAXT= 2000000) NGRP= 1520(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6436 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6436 COOR: using atom subset. COOR: translation vector =( 33.171500 19.285000 -25.089500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6436 CNSsolve> ! all new water 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 6436 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6436 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6436 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6436 Status of internal molecular topology database: -> NATOM= 5788(MAXA= 1000000) NBOND= 4632(MAXB= 1000000) -> NTHETA= 5356(MAXT= 2000000) NGRP= 1304(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W431" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5788 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -6.23350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6436(MAXA= 1000000) NBOND= 5064(MAXB= 1000000) -> NTHETA= 5572(MAXT= 2000000) NGRP= 1520(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6436 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6436 COOR: using atom subset. COOR: translation vector =( 33.171500 19.285000 -6.233500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6436 CNSsolve> ! all new water 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 6436 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6436 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6436 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6436 Status of internal molecular topology database: -> NATOM= 5788(MAXA= 1000000) NBOND= 4632(MAXB= 1000000) -> NTHETA= 5356(MAXT= 2000000) NGRP= 1304(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W432" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5788 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 12.6225 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6436(MAXA= 1000000) NBOND= 5064(MAXB= 1000000) -> NTHETA= 5572(MAXT= 2000000) NGRP= 1520(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6436 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6436 COOR: using atom subset. COOR: translation vector =( 33.171500 19.285000 12.622500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6436 CNSsolve> ! all new water 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 6436 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6436 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6436 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6436 Status of internal molecular topology database: -> NATOM= 5788(MAXA= 1000000) NBOND= 4632(MAXB= 1000000) -> NTHETA= 5356(MAXT= 2000000) NGRP= 1304(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W433" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5788 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 31.4785 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6436(MAXA= 1000000) NBOND= 5064(MAXB= 1000000) -> NTHETA= 5572(MAXT= 2000000) NGRP= 1520(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6436 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6436 COOR: using atom subset. COOR: translation vector =( 33.171500 19.285000 31.478500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6436 CNSsolve> ! all new water 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 6436 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6436 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6436 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6436 Status of internal molecular topology database: -> NATOM= 5788(MAXA= 1000000) NBOND= 4632(MAXB= 1000000) -> NTHETA= 5356(MAXT= 2000000) NGRP= 1304(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W434" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5788 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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: 5788 atoms have been selected out of 5788 CNSsolve>show min (store1) (segid w*) SELRPN: 3498 atoms have been selected out of 5788 SHOW: minimum of selected elements = 2291.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3498 atoms have been selected out of 5788 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3498 atoms have been selected out of 5788 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3498 atoms have been selected out of 5788 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 $thickness)) end SELRPN: 0 atoms have been selected out of 5788 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5788(MAXA= 1000000) NBOND= 4632(MAXB= 1000000) -> NTHETA= 5356(MAXT= 2000000) NGRP= 1304(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($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 5788 CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec sani ncs end CNSsolve> else CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec sani end CNSsolve> end if CNSsolve> CNSsolve> {* -- write the coordinates with water to see what's going on -- *} CNSsolve> if ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> if ( $count < 10 ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($waternam0 = $outwatr+"0"+encode($count)+"_waterIni.pdb") EVALUATE: symbol $WATERNAM0 set to "refinedPDB_w/resa_01_waterIni.pdb" (string) CNSsolve> else CNSsolve> evaluate ($waternam0 = $outwatr+encode($count)+"_waterIni.pdb") CNSsolve> end if CNSsolve> write coordinates output = $waternam0 end ASSFIL: file resa_01_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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 3 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 2 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 3 and name N ) (resid 3 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 3 and name C ) (resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 4 and name N ) (resid 4 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 4 and name C ) (resid 5 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 5 and name N ) (resid 5 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 5 and name C ) (resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 6 and name N ) (resid 6 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 6 and name C ) (resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 7 and name N ) (resid 7 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 7 and name C ) (resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 8 and name N ) (resid 8 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 8 and name C ) (resid 9 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 9 and name N ) (resid 9 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 11 and name C ) (resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 12 and name N ) (resid 12 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 12 and name C ) (resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 17 and name C ) (resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 18 and name N ) (resid 18 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 18 and name C ) (resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 19 and name N ) (resid 19 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 27 and name C ) (resid 28 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 28 and name N ) (resid 28 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 28 and name C ) (resid 29 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 29 and name N ) (resid 29 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 29 and name C ) (resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 30 and name N ) (resid 30 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 30 and name C ) (resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 31 and name N ) (resid 31 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 31 and name C ) (resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 32 and name N ) (resid 32 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 34 and name C ) (resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 35 and name N ) (resid 35 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 35 and name C ) (resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 36 and name N ) (resid 36 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 36 and name C ) (resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 37 and name N ) (resid 37 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 37 and name C ) (resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 38 and name N ) (resid 38 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 38 and name C ) (resid 39 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 39 and name N ) (resid 39 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 41 and name C ) (resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 42 and name N ) (resid 42 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 42 and name C ) (resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 43 and name N ) (resid 43 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 43 and name C ) (resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 44 and name N ) (resid 44 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 44 and name C ) (resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 45 and name N ) (resid 45 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 45 and name C ) (resid 46 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 46 and name N ) (resid 46 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 46 and name C ) (resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 47 and name N ) (resid 47 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 60 and name C ) (resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 61 and name N ) (resid 61 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 61 and name C ) (resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 62 and name N ) (resid 62 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 62 and name C ) (resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 63 and name N ) (resid 63 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 63 and name C ) (resid 64 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 64 and name N ) (resid 64 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 64 and name C ) (resid 65 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 65 and name N ) (resid 65 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 65 and name C ) (resid 66 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 66 and name N ) (resid 66 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 66 and name C ) (resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 67 and name N ) (resid 67 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 67 and name C ) (resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 68 and name N ) (resid 68 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 68 and name C ) (resid 69 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 69 and name N ) (resid 69 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 69 and name C ) (resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 70 and name N ) (resid 70 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 70 and name C ) (resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 71 and name N ) (resid 71 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 71 and name C ) (resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 72 and name N ) (resid 72 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 87 and name C ) (resid 88 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 88 and name N ) (resid 88 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 88 and name C ) (resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 89 and name N ) (resid 89 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 89 and name C ) (resid 90 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 90 and name N ) (resid 90 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 90 and name C ) (resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 91 and name N ) (resid 91 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 91 and name C ) (resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 92 and name N ) (resid 92 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 92 and name C ) (resid 93 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 93 and name N ) (resid 93 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 93 and name C ) (resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 94 and name N ) (resid 94 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 94 and name C ) (resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 95 and name N ) (resid 95 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 96 and name C ) (resid 97 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 97 and name N ) (resid 97 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 98 and name C ) (resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 99 and name N ) (resid 99 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 103 and name C ) (resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 104 and name N ) (resid 104 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 104 and name C ) (resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 105 and name N ) (resid 105 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 105 and name C ) (resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 106 and name N ) (resid 106 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 106 and name C ) (resid 107 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 107 and name N ) (resid 107 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 109 and name C ) (resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 110 and name N ) (resid 110 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 110 and name C ) (resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 111 and name N ) (resid 111 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 111 and name C ) (resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 112 and name N ) (resid 112 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 112 and name C ) (resid 113 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 113 and name N ) (resid 113 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 113 and name C ) (resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 114 and name N ) (resid 114 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 114 and name C ) (resid 115 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 115 and name N ) (resid 115 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 115 and name C ) (resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 116 and name N ) (resid 116 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 116 and name C ) (resid 117 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 117 and name N ) (resid 117 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 117 and name C ) (resid 118 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 118 and name N ) (resid 118 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 118 and name C ) (resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 119 and name N ) (resid 119 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 119 and name C ) (resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 120 and name N ) (resid 120 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 120 and name C ) (resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 121 and name N ) (resid 121 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 121 and name C ) (resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 122 and name N ) (resid 122 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 122 and name C ) (resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 123 and name N ) (resid 123 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 123 and name C ) (resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 124 and name N ) (resid 124 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 124 and name C ) (resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 125 and name N ) (resid 125 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 125 and name C ) (resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 126 and name N ) (resid 126 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 126 and name C ) (resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 127 and name N ) (resid 127 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 127 and name C ) (resid 128 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 DIHEDRAL> assign (resid 128 and name N ) (resid 128 and name CA ) SELRPN: 1 atoms have been selected out of 5788 SELRPN: 1 atoms have been selected out of 5788 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 5788 SELRPN: 1 atoms have been selected out of 5788 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 $rhomb1 using harmonic potential. Setting coefficients for class RDC1 to 0.000 6.366 0.572 SANI> @@$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 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 4 and name HN ) -11.754 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 6 and name HN ) -8.853 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 7 and name HN ) -3.090 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 8 and name HN ) -4.637 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 10 and name HN ) 2.338 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 11 and name HN ) -3.007 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 12 and name HN ) 10.756 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 13 and name HN ) 10.181 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 14 and name HN ) 6.155 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 17 and name HN ) 7.846 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 18 and name HN ) 8.367 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 20 and name HN ) 14.385 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 26 and name HN ) -6.146 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 30 and name HN ) -8.341 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 31 and name HN ) -3.557 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 32 and name HN ) 0.704 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 33 and name HN ) -0.770 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 34 and name HN ) 12.821 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 35 and name HN ) 11.576 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 36 and name HN ) 7.225 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 37 and name HN ) 14.133 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 38 and name HN ) 11.139 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 42 and name HN ) 8.584 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 43 and name HN ) 5.886 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 44 and name HN ) 11.634 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 45 and name HN ) 10.958 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 47 and name HN ) 6.771 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 48 and name HN ) 9.069 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 53 and name HN ) -3.613 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 54 and name HN ) -9.868 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 55 and name HN ) -8.901 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 56 and name HN ) -8.583 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 57 and name HN ) -2.719 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 58 and name HN ) -2.207 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 59 and name HN ) -2.584 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 60 and name HN ) 9.374 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 61 and name HN ) 12.143 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 62 and name HN ) -1.645 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 63 and name HN ) 0.619 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 67 and name HN ) 7.955 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 68 and name HN ) 12.594 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 70 and name HN ) 4.501 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 71 and name HN ) 14.020 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 72 and name HN ) 10.933 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 73 and name HN ) 2.891 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 76 and name HN ) 4.685 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 79 and name HN ) -8.908 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 81 and name HN ) -3.262 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 82 and name HN ) -6.854 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 83 and name HN ) -1.151 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 84 and name HN ) -3.495 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 85 and name HN ) -3.674 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 86 and name HN ) 3.223 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 89 and name HN ) -1.765 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 91 and name HN ) 10.104 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 92 and name HN ) 5.790 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 94 and name HN ) 7.828 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 95 and name HN ) 10.733 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 98 and name HN ) 9.797 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 99 and name HN ) 6.651 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 102 and name HN ) 4.681 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 105 and name HN ) -4.243 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 106 and name HN ) -5.457 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 108 and name HN ) -1.224 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 109 and name HN ) -1.125 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 110 and name HN ) 7.766 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 111 and name HN ) 12.080 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 112 and name HN ) 12.479 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 114 and name HN ) 8.751 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 119 and name HN ) 11.643 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 120 and name HN ) 10.596 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 121 and name HN ) 8.376 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 122 and name HN ) 10.805 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 123 and name HN ) 9.317 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 124 and name HN ) 8.726 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 125 and name HN ) 10.337 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 126 and name HN ) 11.756 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 127 and name HN ) 6.190 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> class=rdc2 potential=harmonic coeff 0.0 $da2 $rhomb2 using harmonic potential. Setting coefficients for class RDC2 to 0.000 -6.742 0.244 SANI> @@$file2sani ASSFIL: file or36_rdc2.tbl opened. SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 4 and name HN ) 2.719 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 6 and name HN ) 1.615 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 7 and name HN ) 9.168 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 8 and name HN ) 3.954 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 10 and name HN ) 9.690 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 11 and name HN ) -10.087 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 12 and name HN ) -5.651 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 13 and name HN ) 4.498 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 14 and name HN ) 3.621 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 17 and name HN ) 3.805 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 18 and name HN ) -0.834 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 19 and name HN ) -8.311 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 20 and name HN ) -2.179 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 21 and name HN ) -8.421 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 22 and name HN ) -6.524 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 26 and name HN ) -10.150 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 27 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 27 and name HN ) -7.666 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 30 and name HN ) 4.560 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 31 and name HN ) 9.436 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 32 and name HN ) 5.971 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 33 and name HN ) 10.296 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 34 and name HN ) -2.763 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 35 and name HN ) -2.464 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 36 and name HN ) -11.782 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 37 and name HN ) -6.001 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 38 and name HN ) -3.482 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 41 and name HN ) -3.602 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 42 and name HN ) -4.442 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 43 and name HN ) -12.249 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 44 and name HN ) -9.137 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 45 and name HN ) -3.386 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 47 and name HN ) -12.227 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 48 and name HN ) 1.840 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 53 and name HN ) 7.347 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 54 and name HN ) -1.495 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 55 and name HN ) 7.592 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 56 and name HN ) 3.146 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 57 and name HN ) 10.029 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 58 and name HN ) 6.245 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 59 and name HN ) 7.297 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 60 and name HN ) 0.190 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 61 and name HN ) -8.433 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 62 and name HN ) -13.595 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 63 and name HN ) -11.503 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 67 and name HN ) -12.856 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 68 and name HN ) -7.756 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 70 and name HN ) -13.614 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 71 and name HN ) -8.430 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 72 and name HN ) -5.781 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 73 and name HN ) -8.177 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 76 and name HN ) 0.633 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 78 and name HN ) 0.989 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 79 and name HN ) 7.590 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 81 and name HN ) 8.322 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 82 and name HN ) 1.540 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 83 and name HN ) 6.212 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 84 and name HN ) 1.878 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 85 and name HN ) -0.629 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 86 and name HN ) 4.039 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 87 and name HN ) -2.879 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 89 and name HN ) -7.852 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 91 and name HN ) -5.885 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 92 and name HN ) -8.060 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 94 and name HN ) -5.043 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 95 and name HN ) -7.429 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 98 and name HN ) -4.778 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 99 and name HN ) -6.601 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 102 and name HN ) 4.176 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 104 and name HN ) 4.812 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 105 and name HN ) 8.048 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 106 and name HN ) 2.189 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 108 and name HN ) 0.836 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 109 and name HN ) -6.605 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 110 and name HN ) -10.673 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 111 and name HN ) -0.055 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 112 and name HN ) -5.135 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 114 and name HN ) -10.031 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 116 and name HN ) -9.336 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 119 and name HN ) -6.362 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 120 and name HN ) -11.846 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 121 and name HN ) -13.762 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 122 and name HN ) -5.881 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 123 and name HN ) -9.774 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 124 and name HN ) -16.184 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 125 and name HN ) -5.953 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 126 and name HN ) 0.290 2.500 SELRPN: 1 atoms have been selected out of 5788 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5788 SELRPN> ( resid 127 and name HN ) -10.540 2.500 SELRPN: 1 atoms have been selected out of 5788 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 ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3498 atoms have been selected out of 5788 SELRPN: 3498 atoms have been selected out of 5788 SELRPN: 3498 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> end if CNSsolve> CNSsolve> {* reduce improper and angle force constant for some atoms *} CNSsolve> evaluate ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 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 5788 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10494 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10558 exclusions and 5857 interactions(1-4) NBONDS: found 591544 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10434.861 grad(E)=10.000 E(BOND)=2.326 E(ANGL)=5.424 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=789.219 E(ELEC)=-13360.396 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10524.156 grad(E)=8.403 E(BOND)=6.600 E(ANGL)=11.630 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=781.211 E(ELEC)=-13452.161 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10669.352 grad(E)=7.682 E(BOND)=98.943 E(ANGL)=142.007 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=753.068 E(ELEC)=-13791.935 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10850.682 grad(E)=5.998 E(BOND)=232.132 E(ANGL)=61.128 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=731.474 E(ELEC)=-14003.981 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10927.910 grad(E)=6.676 E(BOND)=479.200 E(ANGL)=13.820 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=708.256 E(ELEC)=-14257.750 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11204.848 grad(E)=6.009 E(BOND)=525.817 E(ANGL)=17.660 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=713.523 E(ELEC)=-14590.414 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11379.998 grad(E)=9.071 E(BOND)=890.079 E(ANGL)=50.185 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=741.003 E(ELEC)=-15189.830 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-11757.940 grad(E)=12.697 E(BOND)=747.081 E(ANGL)=135.334 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=812.473 E(ELEC)=-15581.393 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-11769.372 grad(E)=11.074 E(BOND)=743.119 E(ANGL)=87.003 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=797.467 E(ELEC)=-15525.526 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12206.693 grad(E)=8.860 E(BOND)=679.877 E(ANGL)=73.884 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=847.031 E(ELEC)=-15936.051 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12206.698 grad(E)=8.883 E(BOND)=680.144 E(ANGL)=74.652 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=847.285 E(ELEC)=-15937.345 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12402.480 grad(E)=7.038 E(BOND)=368.373 E(ANGL)=51.291 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=836.628 E(ELEC)=-15787.339 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12407.682 grad(E)=6.170 E(BOND)=397.566 E(ANGL)=36.884 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=837.704 E(ELEC)=-15808.401 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-12498.316 grad(E)=5.064 E(BOND)=293.587 E(ANGL)=18.745 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=835.160 E(ELEC)=-15774.373 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-12507.203 grad(E)=5.601 E(BOND)=262.183 E(ANGL)=27.486 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=834.411 E(ELEC)=-15759.848 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12575.264 grad(E)=5.868 E(BOND)=193.187 E(ANGL)=91.818 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=821.040 E(ELEC)=-15809.874 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12575.268 grad(E)=5.892 E(BOND)=192.746 E(ANGL)=92.754 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=820.944 E(ELEC)=-15810.277 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12685.289 grad(E)=5.484 E(BOND)=151.972 E(ANGL)=75.759 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=807.447 E(ELEC)=-15849.033 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0008 ----------------------- | Etotal =-12755.851 grad(E)=6.845 E(BOND)=172.117 E(ANGL)=60.472 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=793.582 E(ELEC)=-15910.588 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-12982.112 grad(E)=6.659 E(BOND)=285.921 E(ANGL)=41.569 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=747.168 E(ELEC)=-16185.335 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-12998.581 grad(E)=7.740 E(BOND)=357.415 E(ANGL)=61.487 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=736.120 E(ELEC)=-16282.169 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- NBONDS: found 591702 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-12958.714 grad(E)=10.629 E(BOND)=829.721 E(ANGL)=134.759 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=686.810 E(ELEC)=-16738.569 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-13113.471 grad(E)=5.192 E(BOND)=523.847 E(ANGL)=22.431 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=708.575 E(ELEC)=-16496.889 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13158.787 grad(E)=4.848 E(BOND)=461.688 E(ANGL)=18.820 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=705.704 E(ELEC)=-16473.564 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0009 ----------------------- | Etotal =-13214.800 grad(E)=5.751 E(BOND)=341.914 E(ANGL)=23.559 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=699.442 E(ELEC)=-16408.280 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-13249.643 grad(E)=7.761 E(BOND)=300.575 E(ANGL)=113.607 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=705.406 E(ELEC)=-16497.798 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0003 ----------------------- | Etotal =-13277.072 grad(E)=5.495 E(BOND)=307.032 E(ANGL)=48.642 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=701.904 E(ELEC)=-16463.215 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-13340.479 grad(E)=5.456 E(BOND)=294.367 E(ANGL)=58.386 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=710.498 E(ELEC)=-16532.296 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-13360.970 grad(E)=6.340 E(BOND)=311.944 E(ANGL)=78.769 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=723.915 E(ELEC)=-16604.163 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-13423.827 grad(E)=6.013 E(BOND)=270.597 E(ANGL)=28.530 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=735.184 E(ELEC)=-16586.704 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13427.807 grad(E)=5.302 E(BOND)=275.630 E(ANGL)=25.468 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=732.659 E(ELEC)=-16590.129 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-13487.680 grad(E)=4.811 E(BOND)=287.832 E(ANGL)=21.898 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=736.049 E(ELEC)=-16662.025 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0010 ----------------------- | Etotal =-13554.473 grad(E)=5.971 E(BOND)=387.721 E(ANGL)=50.121 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=752.587 E(ELEC)=-16873.467 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-13633.594 grad(E)=7.639 E(BOND)=506.712 E(ANGL)=60.430 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=777.791 E(ELEC)=-17107.093 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-13645.233 grad(E)=6.208 E(BOND)=459.911 E(ANGL)=39.767 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=768.376 E(ELEC)=-17041.852 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13788.442 grad(E)=4.942 E(BOND)=384.090 E(ANGL)=27.216 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=794.299 E(ELEC)=-17122.612 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- NBONDS: found 592186 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-13813.723 grad(E)=6.170 E(BOND)=371.615 E(ANGL)=48.059 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=820.493 E(ELEC)=-17182.456 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0009 ----------------------- | Etotal =-13839.252 grad(E)=7.635 E(BOND)=336.506 E(ANGL)=111.192 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=877.862 E(ELEC)=-17293.377 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0004 ----------------------- | Etotal =-13895.054 grad(E)=4.921 E(BOND)=331.215 E(ANGL)=40.419 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=845.738 E(ELEC)=-17240.992 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13938.095 grad(E)=4.547 E(BOND)=289.626 E(ANGL)=31.150 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=851.104 E(ELEC)=-17238.540 | | E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- 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 5788 CNSsolve> do (refx=x) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (refy=y) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (refz=z) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2298 atoms have been selected out of 5788 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17364 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10558 exclusions and 5857 interactions(1-4) NBONDS: found 592326 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13938.095 grad(E)=4.547 E(BOND)=289.626 E(ANGL)=31.150 | | E(DIHE)=964.582 E(IMPR)=1156.546 E(VDW )=851.104 E(ELEC)=-17238.540 | | E(HARM)=0.000 E(CDIH)=0.126 E(NOE )=2.754 E(SANI)=4.557 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13947.784 grad(E)=4.276 E(BOND)=289.418 E(ANGL)=31.254 | | E(DIHE)=964.077 E(IMPR)=1155.884 E(VDW )=847.382 E(ELEC)=-17243.138 | | E(HARM)=0.002 E(CDIH)=0.124 E(NOE )=2.668 E(SANI)=4.544 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-14007.048 grad(E)=3.588 E(BOND)=309.536 E(ANGL)=37.113 | | E(DIHE)=959.546 E(IMPR)=1150.010 E(VDW )=814.502 E(ELEC)=-17284.472 | | E(HARM)=0.187 E(CDIH)=0.138 E(NOE )=1.961 E(SANI)=4.432 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-14018.638 grad(E)=5.066 E(BOND)=345.755 E(ANGL)=46.127 | | E(DIHE)=956.486 E(IMPR)=1146.103 E(VDW )=792.804 E(ELEC)=-17312.492 | | E(HARM)=0.484 E(CDIH)=0.186 E(NOE )=1.543 E(SANI)=4.366 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-14158.862 grad(E)=4.110 E(BOND)=338.527 E(ANGL)=59.029 | | E(DIHE)=950.093 E(IMPR)=1130.924 E(VDW )=732.331 E(ELEC)=-17377.286 | | E(HARM)=1.931 E(CDIH)=0.484 E(NOE )=0.814 E(SANI)=4.291 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0010 ----------------------- | Etotal =-14331.384 grad(E)=6.485 E(BOND)=428.288 E(ANGL)=168.304 | | E(DIHE)=932.595 E(IMPR)=1094.210 E(VDW )=584.429 E(ELEC)=-17561.125 | | E(HARM)=13.663 E(CDIH)=3.822 E(NOE )=0.093 E(SANI)=4.336 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-14296.468 grad(E)=13.054 E(BOND)=574.061 E(ANGL)=427.680 | | E(DIHE)=917.364 E(IMPR)=1061.717 E(VDW )=455.405 E(ELEC)=-17792.235 | | E(HARM)=48.559 E(CDIH)=4.661 E(NOE )=0.436 E(SANI)=5.886 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-14479.561 grad(E)=5.165 E(BOND)=383.749 E(ANGL)=256.096 | | E(DIHE)=924.844 E(IMPR)=1076.389 E(VDW )=515.852 E(ELEC)=-17672.038 | | E(HARM)=27.046 E(CDIH)=3.754 E(NOE )=0.217 E(SANI)=4.528 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-14583.268 grad(E)=4.292 E(BOND)=337.945 E(ANGL)=320.401 | | E(DIHE)=917.411 E(IMPR)=1068.393 E(VDW )=480.574 E(ELEC)=-17754.287 | | E(HARM)=39.131 E(CDIH)=1.943 E(NOE )=0.316 E(SANI)=4.905 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14584.458 grad(E)=4.758 E(BOND)=339.118 E(ANGL)=331.678 | | E(DIHE)=916.553 E(IMPR)=1067.545 E(VDW )=476.764 E(ELEC)=-17764.044 | | E(HARM)=40.783 E(CDIH)=1.788 E(NOE )=0.330 E(SANI)=5.026 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-14646.566 grad(E)=5.745 E(BOND)=340.092 E(ANGL)=389.854 | | E(DIHE)=909.600 E(IMPR)=1065.159 E(VDW )=446.588 E(ELEC)=-17860.235 | | E(HARM)=55.733 E(CDIH)=0.524 E(NOE )=0.441 E(SANI)=5.679 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-14652.845 grad(E)=4.280 E(BOND)=328.263 E(ANGL)=368.639 | | E(DIHE)=911.187 E(IMPR)=1065.591 E(VDW )=453.129 E(ELEC)=-17837.916 | | E(HARM)=51.942 E(CDIH)=0.686 E(NOE )=0.412 E(SANI)=5.222 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-14723.159 grad(E)=3.215 E(BOND)=331.775 E(ANGL)=372.625 | | E(DIHE)=908.425 E(IMPR)=1068.039 E(VDW )=432.037 E(ELEC)=-17904.088 | | E(HARM)=62.152 E(CDIH)=0.197 E(NOE )=0.493 E(SANI)=5.187 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-14728.771 grad(E)=4.112 E(BOND)=346.899 E(ANGL)=379.369 | | E(DIHE)=907.425 E(IMPR)=1069.136 E(VDW )=424.752 E(ELEC)=-17928.681 | | E(HARM)=66.367 E(CDIH)=0.155 E(NOE )=0.534 E(SANI)=5.271 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-14819.637 grad(E)=3.345 E(BOND)=360.592 E(ANGL)=362.934 | | E(DIHE)=904.537 E(IMPR)=1077.516 E(VDW )=396.839 E(ELEC)=-18010.714 | | E(HARM)=82.242 E(CDIH)=0.069 E(NOE )=0.768 E(SANI)=5.579 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-14828.438 grad(E)=4.432 E(BOND)=386.044 E(ANGL)=362.955 | | E(DIHE)=903.434 E(IMPR)=1081.463 E(VDW )=386.247 E(ELEC)=-18045.305 | | E(HARM)=89.894 E(CDIH)=0.109 E(NOE )=0.945 E(SANI)=5.776 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-14921.713 grad(E)=4.462 E(BOND)=406.924 E(ANGL)=358.325 | | E(DIHE)=898.619 E(IMPR)=1099.738 E(VDW )=358.142 E(ELEC)=-18171.939 | | E(HARM)=120.566 E(CDIH)=0.131 E(NOE )=1.587 E(SANI)=6.195 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14922.144 grad(E)=4.172 E(BOND)=401.159 E(ANGL)=357.327 | | E(DIHE)=898.897 E(IMPR)=1098.519 E(VDW )=359.652 E(ELEC)=-18163.917 | | E(HARM)=118.399 E(CDIH)=0.124 E(NOE )=1.532 E(SANI)=6.164 | ------------------------------------------------------------------------------- NBONDS: found 592386 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-15011.460 grad(E)=3.567 E(BOND)=371.258 E(ANGL)=347.709 | | E(DIHE)=896.166 E(IMPR)=1115.692 E(VDW )=346.425 E(ELEC)=-18245.201 | | E(HARM)=148.299 E(CDIH)=0.357 E(NOE )=1.223 E(SANI)=6.613 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-15012.151 grad(E)=3.877 E(BOND)=373.877 E(ANGL)=348.366 | | E(DIHE)=895.933 E(IMPR)=1117.399 E(VDW )=345.511 E(ELEC)=-18252.965 | | E(HARM)=151.458 E(CDIH)=0.393 E(NOE )=1.206 E(SANI)=6.670 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-15055.282 grad(E)=5.320 E(BOND)=372.341 E(ANGL)=345.686 | | E(DIHE)=892.725 E(IMPR)=1131.041 E(VDW )=338.134 E(ELEC)=-18327.287 | | E(HARM)=184.023 E(CDIH)=0.119 E(NOE )=0.720 E(SANI)=7.216 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-15065.337 grad(E)=3.564 E(BOND)=357.661 E(ANGL)=340.234 | | E(DIHE)=893.661 E(IMPR)=1126.756 E(VDW )=339.704 E(ELEC)=-18304.836 | | E(HARM)=173.577 E(CDIH)=0.130 E(NOE )=0.844 E(SANI)=6.932 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-15111.012 grad(E)=3.744 E(BOND)=356.781 E(ANGL)=336.740 | | E(DIHE)=890.233 E(IMPR)=1132.190 E(VDW )=335.174 E(ELEC)=-18364.055 | | E(HARM)=193.908 E(CDIH)=0.171 E(NOE )=0.544 E(SANI)=7.301 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15111.035 grad(E)=3.825 E(BOND)=357.292 E(ANGL)=337.064 | | E(DIHE)=890.157 E(IMPR)=1132.324 E(VDW )=335.099 E(ELEC)=-18365.404 | | E(HARM)=194.398 E(CDIH)=0.176 E(NOE )=0.538 E(SANI)=7.321 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-15167.294 grad(E)=2.984 E(BOND)=357.044 E(ANGL)=334.593 | | E(DIHE)=885.876 E(IMPR)=1136.258 E(VDW )=330.953 E(ELEC)=-18437.218 | | E(HARM)=216.873 E(CDIH)=0.590 E(NOE )=0.342 E(SANI)=7.394 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-15170.465 grad(E)=3.654 E(BOND)=364.763 E(ANGL)=338.241 | | E(DIHE)=884.639 E(IMPR)=1137.686 E(VDW )=330.239 E(ELEC)=-18458.767 | | E(HARM)=224.122 E(CDIH)=0.814 E(NOE )=0.308 E(SANI)=7.488 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-15230.850 grad(E)=2.957 E(BOND)=363.381 E(ANGL)=340.880 | | E(DIHE)=879.591 E(IMPR)=1139.532 E(VDW )=327.016 E(ELEC)=-18542.823 | | E(HARM)=252.428 E(CDIH)=1.061 E(NOE )=0.243 E(SANI)=7.841 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-15231.706 grad(E)=3.298 E(BOND)=367.868 E(ANGL)=343.025 | | E(DIHE)=878.937 E(IMPR)=1139.881 E(VDW )=326.890 E(ELEC)=-18554.088 | | E(HARM)=256.504 E(CDIH)=1.130 E(NOE )=0.243 E(SANI)=7.903 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-15277.011 grad(E)=3.260 E(BOND)=374.683 E(ANGL)=356.308 | | E(DIHE)=873.221 E(IMPR)=1136.683 E(VDW )=326.131 E(ELEC)=-18637.354 | | E(HARM)=283.941 E(CDIH)=0.756 E(NOE )=0.328 E(SANI)=8.292 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15277.442 grad(E)=2.966 E(BOND)=370.764 E(ANGL)=354.352 | | E(DIHE)=873.715 E(IMPR)=1136.932 E(VDW )=326.052 E(ELEC)=-18629.968 | | E(HARM)=281.372 E(CDIH)=0.768 E(NOE )=0.319 E(SANI)=8.252 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-15321.312 grad(E)=2.580 E(BOND)=369.096 E(ANGL)=357.366 | | E(DIHE)=869.371 E(IMPR)=1131.605 E(VDW )=327.622 E(ELEC)=-18687.120 | | E(HARM)=301.382 E(CDIH)=0.277 E(NOE )=0.425 E(SANI)=8.664 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-15322.845 grad(E)=3.071 E(BOND)=374.834 E(ANGL)=359.501 | | E(DIHE)=868.420 E(IMPR)=1130.523 E(VDW )=328.260 E(ELEC)=-18700.007 | | E(HARM)=306.170 E(CDIH)=0.232 E(NOE )=0.452 E(SANI)=8.769 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-15370.734 grad(E)=3.421 E(BOND)=370.753 E(ANGL)=357.769 | | E(DIHE)=864.557 E(IMPR)=1123.596 E(VDW )=333.529 E(ELEC)=-18761.270 | | E(HARM)=330.268 E(CDIH)=0.039 E(NOE )=0.534 E(SANI)=9.491 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15370.885 grad(E)=3.618 E(BOND)=372.100 E(ANGL)=358.482 | | E(DIHE)=864.336 E(IMPR)=1123.241 E(VDW )=333.935 E(ELEC)=-18764.918 | | E(HARM)=331.804 E(CDIH)=0.038 E(NOE )=0.541 E(SANI)=9.556 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-15420.083 grad(E)=3.607 E(BOND)=369.815 E(ANGL)=356.201 | | E(DIHE)=859.852 E(IMPR)=1117.646 E(VDW )=340.478 E(ELEC)=-18833.445 | | E(HARM)=358.423 E(CDIH)=0.087 E(NOE )=0.668 E(SANI)=10.193 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15420.108 grad(E)=3.688 E(BOND)=370.265 E(ANGL)=356.620 | | E(DIHE)=859.753 E(IMPR)=1117.541 E(VDW )=340.669 E(ELEC)=-18835.017 | | E(HARM)=359.077 E(CDIH)=0.089 E(NOE )=0.672 E(SANI)=10.222 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-15465.955 grad(E)=3.183 E(BOND)=370.552 E(ANGL)=357.118 | | E(DIHE)=854.818 E(IMPR)=1114.295 E(VDW )=347.768 E(ELEC)=-18910.782 | | E(HARM)=388.248 E(CDIH)=0.129 E(NOE )=0.857 E(SANI)=11.042 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-15466.178 grad(E)=2.967 E(BOND)=368.755 E(ANGL)=355.991 | | E(DIHE)=855.127 E(IMPR)=1114.465 E(VDW )=347.180 E(ELEC)=-18905.845 | | E(HARM)=386.223 E(CDIH)=0.125 E(NOE )=0.842 E(SANI)=10.960 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-15501.518 grad(E)=2.129 E(BOND)=363.061 E(ANGL)=346.424 | | E(DIHE)=853.328 E(IMPR)=1114.299 E(VDW )=352.437 E(ELEC)=-18946.109 | | E(HARM)=402.667 E(CDIH)=0.077 E(NOE )=0.872 E(SANI)=11.426 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-15502.776 grad(E)=2.524 E(BOND)=366.721 E(ANGL)=345.540 | | E(DIHE)=852.942 E(IMPR)=1114.297 E(VDW )=353.867 E(ELEC)=-18955.292 | | E(HARM)=406.635 E(CDIH)=0.081 E(NOE )=0.881 E(SANI)=11.552 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (refy=y) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (refz=z) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17364 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15909.411 grad(E)=2.564 E(BOND)=366.721 E(ANGL)=345.540 | | E(DIHE)=852.942 E(IMPR)=1114.297 E(VDW )=353.867 E(ELEC)=-18955.292 | | E(HARM)=0.000 E(CDIH)=0.081 E(NOE )=0.881 E(SANI)=11.552 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15918.127 grad(E)=1.986 E(BOND)=361.876 E(ANGL)=344.263 | | E(DIHE)=852.781 E(IMPR)=1114.636 E(VDW )=353.494 E(ELEC)=-18957.665 | | E(HARM)=0.006 E(CDIH)=0.069 E(NOE )=0.855 E(SANI)=11.557 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15928.872 grad(E)=2.188 E(BOND)=359.880 E(ANGL)=342.738 | | E(DIHE)=852.328 E(IMPR)=1115.692 E(VDW )=352.495 E(ELEC)=-18964.530 | | E(HARM)=0.089 E(CDIH)=0.052 E(NOE )=0.786 E(SANI)=11.597 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15949.957 grad(E)=1.758 E(BOND)=356.050 E(ANGL)=333.663 | | E(DIHE)=851.935 E(IMPR)=1118.519 E(VDW )=351.548 E(ELEC)=-18974.169 | | E(HARM)=0.270 E(CDIH)=0.029 E(NOE )=0.676 E(SANI)=11.525 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-15956.552 grad(E)=2.724 E(BOND)=360.886 E(ANGL)=329.039 | | E(DIHE)=851.592 E(IMPR)=1121.638 E(VDW )=350.878 E(ELEC)=-18983.355 | | E(HARM)=0.608 E(CDIH)=0.038 E(NOE )=0.590 E(SANI)=11.533 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-15985.424 grad(E)=2.741 E(BOND)=361.340 E(ANGL)=319.248 | | E(DIHE)=850.876 E(IMPR)=1130.602 E(VDW )=349.236 E(ELEC)=-19010.635 | | E(HARM)=1.848 E(CDIH)=0.093 E(NOE )=0.466 E(SANI)=11.503 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-15985.479 grad(E)=2.863 E(BOND)=361.869 E(ANGL)=319.434 | | E(DIHE)=850.848 E(IMPR)=1131.054 E(VDW )=349.190 E(ELEC)=-19011.874 | | E(HARM)=1.925 E(CDIH)=0.096 E(NOE )=0.462 E(SANI)=11.517 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-16013.397 grad(E)=2.517 E(BOND)=367.080 E(ANGL)=321.347 | | E(DIHE)=849.639 E(IMPR)=1141.455 E(VDW )=347.133 E(ELEC)=-19056.187 | | E(HARM)=4.221 E(CDIH)=0.150 E(NOE )=0.396 E(SANI)=11.369 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16013.432 grad(E)=2.428 E(BOND)=366.368 E(ANGL)=320.904 | | E(DIHE)=849.677 E(IMPR)=1141.077 E(VDW )=347.178 E(ELEC)=-19054.669 | | E(HARM)=4.123 E(CDIH)=0.147 E(NOE )=0.398 E(SANI)=11.364 | ------------------------------------------------------------------------------- NBONDS: found 592919 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-16040.081 grad(E)=1.837 E(BOND)=366.085 E(ANGL)=327.900 | | E(DIHE)=848.570 E(IMPR)=1146.396 E(VDW )=347.120 E(ELEC)=-19094.218 | | E(HARM)=6.315 E(CDIH)=0.098 E(NOE )=0.354 E(SANI)=11.299 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16043.232 grad(E)=2.459 E(BOND)=372.763 E(ANGL)=333.508 | | E(DIHE)=848.054 E(IMPR)=1149.041 E(VDW )=347.376 E(ELEC)=-19113.301 | | E(HARM)=7.616 E(CDIH)=0.094 E(NOE )=0.338 E(SANI)=11.279 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-16075.539 grad(E)=2.490 E(BOND)=375.367 E(ANGL)=334.543 | | E(DIHE)=846.757 E(IMPR)=1152.964 E(VDW )=353.650 E(ELEC)=-19163.045 | | E(HARM)=12.515 E(CDIH)=0.114 E(NOE )=0.309 E(SANI)=11.285 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-16075.770 grad(E)=2.710 E(BOND)=377.569 E(ANGL)=335.179 | | E(DIHE)=846.643 E(IMPR)=1153.373 E(VDW )=354.316 E(ELEC)=-19167.630 | | E(HARM)=13.054 E(CDIH)=0.130 E(NOE )=0.309 E(SANI)=11.288 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-16116.989 grad(E)=2.240 E(BOND)=371.346 E(ANGL)=341.114 | | E(DIHE)=844.481 E(IMPR)=1154.854 E(VDW )=364.061 E(ELEC)=-19225.231 | | E(HARM)=20.629 E(CDIH)=0.139 E(NOE )=0.329 E(SANI)=11.288 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16120.091 grad(E)=2.889 E(BOND)=376.800 E(ANGL)=345.715 | | E(DIHE)=843.731 E(IMPR)=1155.908 E(VDW )=368.072 E(ELEC)=-19246.076 | | E(HARM)=23.949 E(CDIH)=0.148 E(NOE )=0.360 E(SANI)=11.302 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-16157.170 grad(E)=3.455 E(BOND)=376.048 E(ANGL)=358.319 | | E(DIHE)=840.274 E(IMPR)=1157.112 E(VDW )=384.995 E(ELEC)=-19325.180 | | E(HARM)=39.249 E(CDIH)=0.055 E(NOE )=0.537 E(SANI)=11.421 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-16158.194 grad(E)=2.945 E(BOND)=372.348 E(ANGL)=354.833 | | E(DIHE)=840.743 E(IMPR)=1156.757 E(VDW )=382.365 E(ELEC)=-19313.985 | | E(HARM)=36.800 E(CDIH)=0.059 E(NOE )=0.499 E(SANI)=11.389 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-16186.107 grad(E)=3.625 E(BOND)=378.943 E(ANGL)=356.422 | | E(DIHE)=837.654 E(IMPR)=1154.578 E(VDW )=398.122 E(ELEC)=-19376.774 | | E(HARM)=52.703 E(CDIH)=0.018 E(NOE )=0.683 E(SANI)=11.545 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-16188.245 grad(E)=2.800 E(BOND)=373.375 E(ANGL)=352.913 | | E(DIHE)=838.285 E(IMPR)=1154.976 E(VDW )=394.545 E(ELEC)=-19363.490 | | E(HARM)=49.050 E(CDIH)=0.018 E(NOE )=0.636 E(SANI)=11.447 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-16218.744 grad(E)=2.671 E(BOND)=380.311 E(ANGL)=348.153 | | E(DIHE)=835.810 E(IMPR)=1149.906 E(VDW )=405.262 E(ELEC)=-19412.173 | | E(HARM)=61.720 E(CDIH)=0.057 E(NOE )=0.719 E(SANI)=11.490 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-16219.212 grad(E)=3.016 E(BOND)=383.532 E(ANGL)=348.730 | | E(DIHE)=835.473 E(IMPR)=1149.216 E(VDW )=406.896 E(ELEC)=-19419.037 | | E(HARM)=63.650 E(CDIH)=0.077 E(NOE )=0.733 E(SANI)=11.517 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-16260.234 grad(E)=2.145 E(BOND)=388.118 E(ANGL)=345.805 | | E(DIHE)=832.398 E(IMPR)=1141.308 E(VDW )=420.675 E(ELEC)=-19481.203 | | E(HARM)=80.203 E(CDIH)=0.138 E(NOE )=0.743 E(SANI)=11.582 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16265.013 grad(E)=2.797 E(BOND)=399.885 E(ANGL)=347.652 | | E(DIHE)=830.978 E(IMPR)=1137.921 E(VDW )=428.185 E(ELEC)=-19511.245 | | E(HARM)=89.034 E(CDIH)=0.177 E(NOE )=0.767 E(SANI)=11.634 | ------------------------------------------------------------------------------- NBONDS: found 593356 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-16306.493 grad(E)=2.596 E(BOND)=388.979 E(ANGL)=343.532 | | E(DIHE)=827.170 E(IMPR)=1130.254 E(VDW )=454.263 E(ELEC)=-19576.595 | | E(HARM)=113.559 E(CDIH)=0.049 E(NOE )=0.501 E(SANI)=11.793 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-16306.650 grad(E)=2.755 E(BOND)=389.965 E(ANGL)=343.727 | | E(DIHE)=826.932 E(IMPR)=1129.854 E(VDW )=456.136 E(ELEC)=-19580.905 | | E(HARM)=115.305 E(CDIH)=0.044 E(NOE )=0.488 E(SANI)=11.805 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-16337.381 grad(E)=2.963 E(BOND)=375.378 E(ANGL)=341.293 | | E(DIHE)=823.279 E(IMPR)=1126.512 E(VDW )=486.130 E(ELEC)=-19646.044 | | E(HARM)=143.793 E(CDIH)=0.053 E(NOE )=0.279 E(SANI)=11.946 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-16339.268 grad(E)=2.338 E(BOND)=372.529 E(ANGL)=340.488 | | E(DIHE)=823.961 E(IMPR)=1126.990 E(VDW )=479.910 E(ELEC)=-19633.332 | | E(HARM)=137.923 E(CDIH)=0.042 E(NOE )=0.307 E(SANI)=11.915 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-16366.065 grad(E)=1.981 E(BOND)=367.216 E(ANGL)=336.431 | | E(DIHE)=821.694 E(IMPR)=1126.369 E(VDW )=492.175 E(ELEC)=-19676.779 | | E(HARM)=154.525 E(CDIH)=0.016 E(NOE )=0.218 E(SANI)=12.069 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-16366.673 grad(E)=2.284 E(BOND)=369.249 E(ANGL)=336.546 | | E(DIHE)=821.306 E(IMPR)=1126.286 E(VDW )=494.442 E(ELEC)=-19684.409 | | E(HARM)=157.584 E(CDIH)=0.016 E(NOE )=0.206 E(SANI)=12.101 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-16393.087 grad(E)=2.487 E(BOND)=378.237 E(ANGL)=326.404 | | E(DIHE)=819.245 E(IMPR)=1127.393 E(VDW )=500.335 E(ELEC)=-19733.148 | | E(HARM)=175.990 E(CDIH)=0.050 E(NOE )=0.163 E(SANI)=12.244 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-16393.090 grad(E)=2.515 E(BOND)=378.540 E(ANGL)=326.362 | | E(DIHE)=819.222 E(IMPR)=1127.409 E(VDW )=500.411 E(ELEC)=-19733.704 | | E(HARM)=176.210 E(CDIH)=0.050 E(NOE )=0.163 E(SANI)=12.246 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-16417.579 grad(E)=2.766 E(BOND)=390.431 E(ANGL)=314.299 | | E(DIHE)=816.911 E(IMPR)=1131.344 E(VDW )=503.392 E(ELEC)=-19782.683 | | E(HARM)=195.818 E(CDIH)=0.021 E(NOE )=0.175 E(SANI)=12.714 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-16417.710 grad(E)=2.575 E(BOND)=388.646 E(ANGL)=314.476 | | E(DIHE)=817.063 E(IMPR)=1131.033 E(VDW )=503.126 E(ELEC)=-19779.334 | | E(HARM)=194.419 E(CDIH)=0.022 E(NOE )=0.173 E(SANI)=12.665 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-16442.173 grad(E)=2.703 E(BOND)=393.462 E(ANGL)=304.215 | | E(DIHE)=814.849 E(IMPR)=1137.226 E(VDW )=506.935 E(ELEC)=-19825.089 | | E(HARM)=213.236 E(CDIH)=0.004 E(NOE )=0.244 E(SANI)=12.744 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-16442.174 grad(E)=2.684 E(BOND)=393.346 E(ANGL)=304.219 | | E(DIHE)=814.863 E(IMPR)=1137.180 E(VDW )=506.903 E(ELEC)=-19824.779 | | E(HARM)=213.103 E(CDIH)=0.004 E(NOE )=0.244 E(SANI)=12.742 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-16473.007 grad(E)=1.797 E(BOND)=382.976 E(ANGL)=292.117 | | E(DIHE)=813.186 E(IMPR)=1145.284 E(VDW )=514.349 E(ELEC)=-19867.017 | | E(HARM)=232.598 E(CDIH)=0.034 E(NOE )=0.373 E(SANI)=13.093 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-16475.213 grad(E)=2.217 E(BOND)=384.695 E(ANGL)=290.002 | | E(DIHE)=812.635 E(IMPR)=1148.329 E(VDW )=517.400 E(ELEC)=-19881.834 | | E(HARM)=239.824 E(CDIH)=0.055 E(NOE )=0.436 E(SANI)=13.243 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-16494.717 grad(E)=2.319 E(BOND)=373.760 E(ANGL)=275.898 | | E(DIHE)=811.556 E(IMPR)=1155.448 E(VDW )=525.993 E(ELEC)=-19909.768 | | E(HARM)=258.305 E(CDIH)=0.050 E(NOE )=0.550 E(SANI)=13.493 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-16495.055 grad(E)=2.041 E(BOND)=373.059 E(ANGL)=277.064 | | E(DIHE)=811.675 E(IMPR)=1154.616 E(VDW )=524.925 E(ELEC)=-19906.531 | | E(HARM)=256.092 E(CDIH)=0.049 E(NOE )=0.534 E(SANI)=13.462 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-16517.445 grad(E)=1.613 E(BOND)=373.502 E(ANGL)=276.248 | | E(DIHE)=809.524 E(IMPR)=1158.045 E(VDW )=524.352 E(ELEC)=-19943.471 | | E(HARM)=270.070 E(CDIH)=0.033 E(NOE )=0.535 E(SANI)=13.718 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (refy=y) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (refz=z) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> CNSsolve> do (mass = 100) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (fbeta = 0) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5788 atoms have been selected out of 5788 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 = $kharm) (not name h* ) SELRPN: 2298 atoms have been selected out of 5788 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.16341 2.19063 1.10712 velocity [A/ps] : -0.01727 0.01081 -0.00843 ang. mom. [amu A/ps] :-108736.46253 15225.26038 86091.45390 kin. ener. [Kcal/mol] : 0.33626 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.16341 2.19063 1.10712 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)=-15088.304 E(kin)=1699.211 temperature=98.489 | | Etotal =-16787.515 grad(E)=1.685 E(BOND)=373.502 E(ANGL)=276.248 | | E(DIHE)=809.524 E(IMPR)=1158.045 E(VDW )=524.352 E(ELEC)=-19943.471 | | E(HARM)=0.000 E(CDIH)=0.033 E(NOE )=0.535 E(SANI)=13.718 | ------------------------------------------------------------------------------- NBONDS: found 593867 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13712.407 E(kin)=1624.914 temperature=94.183 | | Etotal =-15337.320 grad(E)=14.993 E(BOND)=724.139 E(ANGL)=669.122 | | E(DIHE)=795.166 E(IMPR)=1182.053 E(VDW )=457.829 E(ELEC)=-19727.664 | | E(HARM)=541.496 E(CDIH)=0.263 E(NOE )=1.654 E(SANI)=18.622 | ------------------------------------------------------------------------------- NBONDS: found 594359 intra-atom interactions NBONDS: found 594815 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-13739.692 E(kin)=1776.569 temperature=102.973 | | Etotal =-15516.261 grad(E)=14.936 E(BOND)=748.333 E(ANGL)=689.579 | | E(DIHE)=759.010 E(IMPR)=1176.929 E(VDW )=585.873 E(ELEC)=-20006.603 | | E(HARM)=513.062 E(CDIH)=0.029 E(NOE )=0.964 E(SANI)=16.564 | ------------------------------------------------------------------------------- NBONDS: found 594942 intra-atom interactions NBONDS: found 594348 intra-atom interactions NBONDS: found 594314 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-13852.341 E(kin)=1877.014 temperature=108.795 | | Etotal =-15729.355 grad(E)=12.451 E(BOND)=660.080 E(ANGL)=565.993 | | E(DIHE)=772.634 E(IMPR)=1156.128 E(VDW )=507.782 E(ELEC)=-19901.090 | | E(HARM)=492.712 E(CDIH)=0.671 E(NOE )=1.962 E(SANI)=13.773 | ------------------------------------------------------------------------------- NBONDS: found 594123 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-13867.952 E(kin)=1722.737 temperature=99.853 | | Etotal =-15590.689 grad(E)=14.135 E(BOND)=752.499 E(ANGL)=618.904 | | E(DIHE)=784.983 E(IMPR)=1158.642 E(VDW )=562.530 E(ELEC)=-19975.961 | | E(HARM)=492.143 E(CDIH)=0.243 E(NOE )=0.973 E(SANI)=14.355 | ------------------------------------------------------------------------------- NBONDS: found 594300 intra-atom interactions NBONDS: found 594371 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-13871.658 E(kin)=1694.789 temperature=98.233 | | Etotal =-15566.447 grad(E)=14.217 E(BOND)=767.873 E(ANGL)=630.316 | | E(DIHE)=792.005 E(IMPR)=1161.156 E(VDW )=519.960 E(ELEC)=-19967.279 | | E(HARM)=512.433 E(CDIH)=0.546 E(NOE )=1.009 E(SANI)=15.534 | ------------------------------------------------------------------------------- NBONDS: found 594492 intra-atom interactions NBONDS: found 594267 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-13871.435 E(kin)=1790.365 temperature=103.772 | | Etotal =-15661.800 grad(E)=13.798 E(BOND)=687.190 E(ANGL)=631.434 | | E(DIHE)=786.066 E(IMPR)=1167.242 E(VDW )=545.929 E(ELEC)=-20022.345 | | E(HARM)=526.002 E(CDIH)=0.463 E(NOE )=1.016 E(SANI)=15.202 | ------------------------------------------------------------------------------- NBONDS: found 594207 intra-atom interactions NBONDS: found 594262 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-13882.611 E(kin)=1754.671 temperature=101.704 | | Etotal =-15637.282 grad(E)=13.603 E(BOND)=700.259 E(ANGL)=596.713 | | E(DIHE)=788.796 E(IMPR)=1161.541 E(VDW )=534.143 E(ELEC)=-19974.217 | | E(HARM)=540.206 E(CDIH)=0.357 E(NOE )=0.493 E(SANI)=14.427 | ------------------------------------------------------------------------------- NBONDS: found 594432 intra-atom interactions NBONDS: found 594596 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-13902.436 E(kin)=1707.334 temperature=98.960 | | Etotal =-15609.770 grad(E)=13.928 E(BOND)=715.967 E(ANGL)=625.556 | | E(DIHE)=781.509 E(IMPR)=1162.280 E(VDW )=560.831 E(ELEC)=-19988.865 | | E(HARM)=514.200 E(CDIH)=0.307 E(NOE )=1.300 E(SANI)=17.143 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.16396 2.19227 1.10633 velocity [A/ps] : 0.00776 0.01011 0.00837 ang. mom. [amu A/ps] : 52746.96167 9228.85988-210656.77895 kin. ener. [Kcal/mol] : 0.16088 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 $CRITICAL set to 0.989599 (real) CNSsolve> if ($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: 5788 atoms have been selected out of 5788 CNSsolve> do (refy=y) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (refz=z) (all) SELRPN: 5788 atoms have been selected out of 5788 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 = $kharm) (not name h* ) SELRPN: 2298 atoms have been selected out of 5788 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.16396 2.19227 1.10633 velocity [A/ps] : -0.01041 -0.01358 -0.03492 ang. mom. [amu A/ps] : -54776.31109 217842.51230 83019.67901 kin. ener. [Kcal/mol] : 1.04605 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.16396 2.19227 1.10633 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)=-12639.959 E(kin)=3484.012 temperature=201.939 | | Etotal =-16123.971 grad(E)=13.686 E(BOND)=715.967 E(ANGL)=625.556 | | E(DIHE)=781.509 E(IMPR)=1162.280 E(VDW )=560.831 E(ELEC)=-19988.865 | | E(HARM)=0.000 E(CDIH)=0.307 E(NOE )=1.300 E(SANI)=17.143 | ------------------------------------------------------------------------------- NBONDS: found 595019 intra-atom interactions NBONDS: found 595238 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10643.425 E(kin)=3282.068 temperature=190.234 | | Etotal =-13925.493 grad(E)=22.960 E(BOND)=1205.191 E(ANGL)=1108.472 | | E(DIHE)=781.908 E(IMPR)=1191.687 E(VDW )=482.790 E(ELEC)=-19720.049 | | E(HARM)=1002.021 E(CDIH)=1.152 E(NOE )=1.904 E(SANI)=19.431 | ------------------------------------------------------------------------------- NBONDS: found 595313 intra-atom interactions NBONDS: found 595086 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-10529.953 E(kin)=3544.906 temperature=205.469 | | Etotal =-14074.859 grad(E)=22.682 E(BOND)=1329.358 E(ANGL)=1107.729 | | E(DIHE)=766.990 E(IMPR)=1190.567 E(VDW )=639.139 E(ELEC)=-19989.451 | | E(HARM)=863.819 E(CDIH)=0.723 E(NOE )=0.387 E(SANI)=15.880 | ------------------------------------------------------------------------------- NBONDS: found 594852 intra-atom interactions NBONDS: found 594672 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-10574.964 E(kin)=3570.270 temperature=206.939 | | Etotal =-14145.233 grad(E)=21.321 E(BOND)=1245.467 E(ANGL)=988.745 | | E(DIHE)=784.000 E(IMPR)=1187.880 E(VDW )=582.404 E(ELEC)=-19839.419 | | E(HARM)=888.836 E(CDIH)=0.752 E(NOE )=2.040 E(SANI)=14.063 | ------------------------------------------------------------------------------- NBONDS: found 594602 intra-atom interactions NBONDS: found 594902 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-10545.627 E(kin)=3420.628 temperature=198.265 | | Etotal =-13966.255 grad(E)=22.613 E(BOND)=1291.270 E(ANGL)=1051.123 | | E(DIHE)=788.842 E(IMPR)=1184.329 E(VDW )=593.875 E(ELEC)=-19817.370 | | E(HARM)=919.800 E(CDIH)=0.363 E(NOE )=3.818 E(SANI)=17.694 | ------------------------------------------------------------------------------- NBONDS: found 595157 intra-atom interactions NBONDS: found 594755 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-10573.490 E(kin)=3478.208 temperature=201.603 | | Etotal =-14051.698 grad(E)=22.316 E(BOND)=1253.187 E(ANGL)=1031.604 | | E(DIHE)=781.953 E(IMPR)=1173.238 E(VDW )=612.692 E(ELEC)=-19807.143 | | E(HARM)=882.502 E(CDIH)=0.935 E(NOE )=1.614 E(SANI)=17.720 | ------------------------------------------------------------------------------- NBONDS: found 594815 intra-atom interactions NBONDS: found 594947 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-10561.998 E(kin)=3505.412 temperature=203.179 | | Etotal =-14067.410 grad(E)=22.411 E(BOND)=1218.908 E(ANGL)=1074.244 | | E(DIHE)=777.787 E(IMPR)=1179.942 E(VDW )=618.616 E(ELEC)=-19867.922 | | E(HARM)=911.279 E(CDIH)=1.604 E(NOE )=1.863 E(SANI)=16.269 | ------------------------------------------------------------------------------- NBONDS: found 595010 intra-atom interactions NBONDS: found 594982 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-10563.744 E(kin)=3472.585 temperature=201.277 | | Etotal =-14036.329 grad(E)=22.451 E(BOND)=1234.430 E(ANGL)=1084.056 | | E(DIHE)=778.982 E(IMPR)=1183.642 E(VDW )=558.836 E(ELEC)=-19830.097 | | E(HARM)=935.939 E(CDIH)=0.501 E(NOE )=1.990 E(SANI)=15.391 | ------------------------------------------------------------------------------- NBONDS: found 594858 intra-atom interactions NBONDS: found 595039 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-10602.056 E(kin)=3574.461 temperature=207.182 | | Etotal =-14176.517 grad(E)=21.413 E(BOND)=1228.196 E(ANGL)=989.580 | | E(DIHE)=785.305 E(IMPR)=1179.063 E(VDW )=652.815 E(ELEC)=-19900.983 | | E(HARM)=868.872 E(CDIH)=0.647 E(NOE )=2.856 E(SANI)=17.133 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.16156 2.19143 1.10737 velocity [A/ps] : -0.01516 -0.00886 -0.00696 ang. mom. [amu A/ps] : -72716.48809-418934.69502 3021.92850 kin. ener. [Kcal/mol] : 0.24677 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 $CRITICAL set to 1.03591 (real) CNSsolve> if ($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: 5788 atoms have been selected out of 5788 CNSsolve> do (refy=y) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (refz=z) (all) SELRPN: 5788 atoms have been selected out of 5788 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 = $kharm) (not name h* ) SELRPN: 2298 atoms have been selected out of 5788 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.16156 2.19143 1.10737 velocity [A/ps] : 0.02190 0.01227 -0.01075 ang. mom. [amu A/ps] :-112255.12862 72997.41891 167318.56361 kin. ener. [Kcal/mol] : 0.51566 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.16156 2.19143 1.10737 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)=-9848.280 E(kin)=5197.108 temperature=301.233 | | Etotal =-15045.389 grad(E)=21.045 E(BOND)=1228.196 E(ANGL)=989.580 | | E(DIHE)=785.305 E(IMPR)=1179.063 E(VDW )=652.815 E(ELEC)=-19900.983 | | E(HARM)=0.000 E(CDIH)=0.647 E(NOE )=2.856 E(SANI)=17.133 | ------------------------------------------------------------------------------- NBONDS: found 594893 intra-atom interactions NBONDS: found 595128 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7296.569 E(kin)=4969.237 temperature=288.025 | | Etotal =-12265.806 grad(E)=29.628 E(BOND)=1743.292 E(ANGL)=1532.558 | | E(DIHE)=794.512 E(IMPR)=1186.269 E(VDW )=528.542 E(ELEC)=-19489.886 | | E(HARM)=1417.746 E(CDIH)=1.136 E(NOE )=2.859 E(SANI)=17.165 | ------------------------------------------------------------------------------- NBONDS: found 595743 intra-atom interactions NBONDS: found 595819 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-7117.027 E(kin)=5300.203 temperature=307.208 | | Etotal =-12417.231 grad(E)=28.196 E(BOND)=1846.097 E(ANGL)=1488.200 | | E(DIHE)=783.768 E(IMPR)=1189.252 E(VDW )=683.084 E(ELEC)=-19681.377 | | E(HARM)=1248.897 E(CDIH)=0.923 E(NOE )=3.194 E(SANI)=20.732 | ------------------------------------------------------------------------------- NBONDS: found 595562 intra-atom interactions NBONDS: found 595305 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-7224.475 E(kin)=5297.021 temperature=307.024 | | Etotal =-12521.497 grad(E)=28.030 E(BOND)=1784.765 E(ANGL)=1434.321 | | E(DIHE)=779.878 E(IMPR)=1197.490 E(VDW )=632.285 E(ELEC)=-19571.085 | | E(HARM)=1199.260 E(CDIH)=0.523 E(NOE )=2.818 E(SANI)=18.248 | ------------------------------------------------------------------------------- NBONDS: found 595398 intra-atom interactions NBONDS: found 595437 intra-atom interactions NBONDS: found 595628 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-7106.789 E(kin)=5267.270 temperature=305.300 | | Etotal =-12374.060 grad(E)=28.825 E(BOND)=1852.020 E(ANGL)=1465.925 | | E(DIHE)=794.862 E(IMPR)=1210.336 E(VDW )=654.583 E(ELEC)=-19571.602 | | E(HARM)=1193.947 E(CDIH)=2.734 E(NOE )=3.745 E(SANI)=19.390 | ------------------------------------------------------------------------------- NBONDS: found 595629 intra-atom interactions NBONDS: found 595308 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-7200.354 E(kin)=5198.955 temperature=301.340 | | Etotal =-12399.309 grad(E)=28.861 E(BOND)=1861.844 E(ANGL)=1472.440 | | E(DIHE)=797.324 E(IMPR)=1209.263 E(VDW )=626.392 E(ELEC)=-19601.700 | | E(HARM)=1211.652 E(CDIH)=1.338 E(NOE )=4.218 E(SANI)=17.921 | ------------------------------------------------------------------------------- NBONDS: found 594822 intra-atom interactions NBONDS: found 594795 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-7147.859 E(kin)=5250.518 temperature=304.329 | | Etotal =-12398.377 grad(E)=28.663 E(BOND)=1776.128 E(ANGL)=1477.822 | | E(DIHE)=776.492 E(IMPR)=1187.855 E(VDW )=685.580 E(ELEC)=-19614.397 | | E(HARM)=1287.895 E(CDIH)=2.286 E(NOE )=3.323 E(SANI)=18.638 | ------------------------------------------------------------------------------- NBONDS: found 594974 intra-atom interactions NBONDS: found 595482 intra-atom interactions NBONDS: found 595702 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-7207.478 E(kin)=5135.562 temperature=297.666 | | Etotal =-12343.039 grad(E)=29.121 E(BOND)=1829.037 E(ANGL)=1512.581 | | E(DIHE)=777.122 E(IMPR)=1190.465 E(VDW )=612.278 E(ELEC)=-19552.627 | | E(HARM)=1263.326 E(CDIH)=4.746 E(NOE )=4.628 E(SANI)=15.404 | ------------------------------------------------------------------------------- NBONDS: found 595830 intra-atom interactions NBONDS: found 595841 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-7172.997 E(kin)=5315.160 temperature=308.075 | | Etotal =-12488.158 grad(E)=27.985 E(BOND)=1769.762 E(ANGL)=1470.754 | | E(DIHE)=783.520 E(IMPR)=1199.864 E(VDW )=736.972 E(ELEC)=-19646.917 | | E(HARM)=1173.984 E(CDIH)=1.401 E(NOE )=1.652 E(SANI)=20.850 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15676 2.19818 1.10321 velocity [A/ps] : -0.00216 0.03633 0.01308 ang. mom. [amu A/ps] : -93362.08696 124100.09912 47789.19576 kin. ener. [Kcal/mol] : 1.03446 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 $CRITICAL set to 1.02692 (real) CNSsolve> if ($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: 5788 atoms have been selected out of 5788 CNSsolve> do (refy=y) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (refz=z) (all) SELRPN: 5788 atoms have been selected out of 5788 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 = $kharm) (not name h* ) SELRPN: 2298 atoms have been selected out of 5788 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15676 2.19818 1.10321 velocity [A/ps] : -0.01762 -0.00750 0.04147 ang. mom. [amu A/ps] : 530379.68203-355479.76725 -86503.51522 kin. ener. [Kcal/mol] : 1.44306 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15676 2.19818 1.10321 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)=-6822.264 E(kin)=6839.878 temperature=396.450 | | Etotal =-13662.142 grad(E)=27.485 E(BOND)=1769.762 E(ANGL)=1470.754 | | E(DIHE)=783.520 E(IMPR)=1199.864 E(VDW )=736.972 E(ELEC)=-19646.917 | | E(HARM)=0.000 E(CDIH)=1.401 E(NOE )=1.652 E(SANI)=20.850 | ------------------------------------------------------------------------------- NBONDS: found 595951 intra-atom interactions NBONDS: found 595989 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-3834.633 E(kin)=6596.241 temperature=382.329 | | Etotal =-10430.873 grad(E)=34.911 E(BOND)=2295.533 E(ANGL)=2058.587 | | E(DIHE)=793.504 E(IMPR)=1219.401 E(VDW )=505.835 E(ELEC)=-19129.991 | | E(HARM)=1800.741 E(CDIH)=3.763 E(NOE )=3.763 E(SANI)=17.991 | ------------------------------------------------------------------------------- NBONDS: found 596218 intra-atom interactions NBONDS: found 596471 intra-atom interactions NBONDS: found 596480 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-3696.788 E(kin)=7081.615 temperature=410.462 | | Etotal =-10778.402 grad(E)=32.915 E(BOND)=2391.063 E(ANGL)=1861.229 | | E(DIHE)=796.449 E(IMPR)=1205.872 E(VDW )=744.338 E(ELEC)=-19389.511 | | E(HARM)=1585.807 E(CDIH)=4.660 E(NOE )=3.671 E(SANI)=18.019 | ------------------------------------------------------------------------------- NBONDS: found 596178 intra-atom interactions NBONDS: found 595824 intra-atom interactions NBONDS: found 595736 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-3709.419 E(kin)=6977.859 temperature=404.448 | | Etotal =-10687.279 grad(E)=33.299 E(BOND)=2359.529 E(ANGL)=1949.308 | | E(DIHE)=794.667 E(IMPR)=1200.791 E(VDW )=589.388 E(ELEC)=-19216.445 | | E(HARM)=1603.896 E(CDIH)=3.172 E(NOE )=3.016 E(SANI)=25.398 | ------------------------------------------------------------------------------- NBONDS: found 595779 intra-atom interactions NBONDS: found 595957 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-3633.333 E(kin)=6917.769 temperature=400.965 | | Etotal =-10551.102 grad(E)=33.875 E(BOND)=2455.070 E(ANGL)=1937.705 | | E(DIHE)=803.403 E(IMPR)=1206.688 E(VDW )=654.587 E(ELEC)=-19247.510 | | E(HARM)=1608.468 E(CDIH)=3.534 E(NOE )=4.471 E(SANI)=22.483 | ------------------------------------------------------------------------------- NBONDS: found 596217 intra-atom interactions NBONDS: found 596611 intra-atom interactions NBONDS: found 596720 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-3703.306 E(kin)=6894.197 temperature=399.599 | | Etotal =-10597.503 grad(E)=34.193 E(BOND)=2447.909 E(ANGL)=1923.891 | | E(DIHE)=790.138 E(IMPR)=1210.979 E(VDW )=692.577 E(ELEC)=-19318.983 | | E(HARM)=1637.134 E(CDIH)=0.440 E(NOE )=0.809 E(SANI)=17.602 | ------------------------------------------------------------------------------- NBONDS: found 596628 intra-atom interactions NBONDS: found 596557 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-3694.259 E(kin)=6999.465 temperature=405.700 | | Etotal =-10693.724 grad(E)=33.479 E(BOND)=2358.275 E(ANGL)=1927.541 | | E(DIHE)=800.537 E(IMPR)=1195.848 E(VDW )=705.740 E(ELEC)=-19273.887 | | E(HARM)=1569.192 E(CDIH)=1.945 E(NOE )=2.943 E(SANI)=18.142 | ------------------------------------------------------------------------------- NBONDS: found 596338 intra-atom interactions NBONDS: found 596017 intra-atom interactions NBONDS: found 595990 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-3745.039 E(kin)=6928.916 temperature=401.611 | | Etotal =-10673.955 grad(E)=33.993 E(BOND)=2348.633 E(ANGL)=1928.941 | | E(DIHE)=791.813 E(IMPR)=1212.252 E(VDW )=694.515 E(ELEC)=-19276.894 | | E(HARM)=1595.705 E(CDIH)=0.690 E(NOE )=5.789 E(SANI)=24.600 | ------------------------------------------------------------------------------- NBONDS: found 596347 intra-atom interactions NBONDS: found 596503 intra-atom interactions NBONDS: found 596448 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-3635.259 E(kin)=7018.702 temperature=406.815 | | Etotal =-10653.961 grad(E)=33.330 E(BOND)=2380.750 E(ANGL)=1889.637 | | E(DIHE)=798.102 E(IMPR)=1220.807 E(VDW )=714.355 E(ELEC)=-19265.269 | | E(HARM)=1581.983 E(CDIH)=0.528 E(NOE )=4.754 E(SANI)=20.393 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15924 2.19733 1.10329 velocity [A/ps] : -0.01935 0.04239 0.01562 ang. mom. [amu A/ps] : 80854.45566 -63313.20492 -3321.78805 kin. ener. [Kcal/mol] : 1.67079 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) CNSsolve> CNSsolve> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01704 (real) CNSsolve> if ($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: 5788 atoms have been selected out of 5788 CNSsolve> do (refy=y) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (refz=z) (all) SELRPN: 5788 atoms have been selected out of 5788 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 = $kharm) (not name h* ) SELRPN: 2298 atoms have been selected out of 5788 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15924 2.19733 1.10329 velocity [A/ps] : 0.01656 -0.02532 0.00284 ang. mom. [amu A/ps] :-194051.74363 180879.48939 45585.72981 kin. ener. [Kcal/mol] : 0.63862 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15924 2.19733 1.10329 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)=-3475.810 E(kin)=8760.135 temperature=507.752 | | Etotal =-12235.945 grad(E)=32.837 E(BOND)=2380.750 E(ANGL)=1889.637 | | E(DIHE)=798.102 E(IMPR)=1220.807 E(VDW )=714.355 E(ELEC)=-19265.269 | | E(HARM)=0.000 E(CDIH)=0.528 E(NOE )=4.754 E(SANI)=20.393 | ------------------------------------------------------------------------------- NBONDS: found 596535 intra-atom interactions NBONDS: found 596629 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-347.304 E(kin)=8363.222 temperature=484.746 | | Etotal =-8710.526 grad(E)=39.275 E(BOND)=2889.234 E(ANGL)=2439.075 | | E(DIHE)=805.573 E(IMPR)=1251.643 E(VDW )=548.942 E(ELEC)=-18846.807 | | E(HARM)=2171.700 E(CDIH)=3.250 E(NOE )=5.564 E(SANI)=21.298 | ------------------------------------------------------------------------------- NBONDS: found 596918 intra-atom interactions NBONDS: found 597120 intra-atom interactions NBONDS: found 597600 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-238.206 E(kin)=8705.100 temperature=504.562 | | Etotal =-8943.306 grad(E)=37.719 E(BOND)=3059.583 E(ANGL)=2312.481 | | E(DIHE)=797.577 E(IMPR)=1209.927 E(VDW )=631.215 E(ELEC)=-18937.510 | | E(HARM)=1953.675 E(CDIH)=4.629 E(NOE )=3.539 E(SANI)=21.578 | ------------------------------------------------------------------------------- NBONDS: found 597657 intra-atom interactions NBONDS: found 597546 intra-atom interactions NBONDS: found 597582 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-299.351 E(kin)=8661.701 temperature=502.046 | | Etotal =-8961.052 grad(E)=38.217 E(BOND)=2972.250 E(ANGL)=2341.631 | | E(DIHE)=805.166 E(IMPR)=1203.564 E(VDW )=762.753 E(ELEC)=-18961.442 | | E(HARM)=1885.957 E(CDIH)=5.294 E(NOE )=2.877 E(SANI)=20.897 | ------------------------------------------------------------------------------- NBONDS: found 597320 intra-atom interactions NBONDS: found 596979 intra-atom interactions NBONDS: found 596705 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-267.223 E(kin)=8717.764 temperature=505.296 | | Etotal =-8984.987 grad(E)=38.066 E(BOND)=2915.596 E(ANGL)=2401.727 | | E(DIHE)=809.615 E(IMPR)=1208.867 E(VDW )=658.264 E(ELEC)=-18901.863 | | E(HARM)=1892.718 E(CDIH)=2.760 E(NOE )=11.372 E(SANI)=15.959 | ------------------------------------------------------------------------------- NBONDS: found 596576 intra-atom interactions NBONDS: found 596663 intra-atom interactions NBONDS: found 597034 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-183.744 E(kin)=8622.130 temperature=499.753 | | Etotal =-8805.874 grad(E)=38.669 E(BOND)=3080.428 E(ANGL)=2409.438 | | E(DIHE)=797.821 E(IMPR)=1231.094 E(VDW )=731.748 E(ELEC)=-19063.742 | | E(HARM)=1980.110 E(CDIH)=1.612 E(NOE )=1.858 E(SANI)=23.757 | ------------------------------------------------------------------------------- NBONDS: found 597025 intra-atom interactions NBONDS: found 596747 intra-atom interactions NBONDS: found 596945 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-312.375 E(kin)=8704.031 temperature=504.500 | | Etotal =-9016.406 grad(E)=38.208 E(BOND)=2989.080 E(ANGL)=2295.430 | | E(DIHE)=804.683 E(IMPR)=1210.659 E(VDW )=667.664 E(ELEC)=-18948.350 | | E(HARM)=1935.050 E(CDIH)=1.960 E(NOE )=8.364 E(SANI)=19.054 | ------------------------------------------------------------------------------- NBONDS: found 597093 intra-atom interactions NBONDS: found 597189 intra-atom interactions NBONDS: found 597055 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-215.262 E(kin)=8607.588 temperature=498.910 | | Etotal =-8822.850 grad(E)=38.682 E(BOND)=2944.300 E(ANGL)=2442.164 | | E(DIHE)=802.895 E(IMPR)=1199.839 E(VDW )=600.146 E(ELEC)=-18841.195 | | E(HARM)=2000.469 E(CDIH)=0.585 E(NOE )=7.375 E(SANI)=20.570 | ------------------------------------------------------------------------------- NBONDS: found 597104 intra-atom interactions NBONDS: found 597007 intra-atom interactions NBONDS: found 596651 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-271.294 E(kin)=8637.669 temperature=500.653 | | Etotal =-8908.962 grad(E)=38.497 E(BOND)=3013.384 E(ANGL)=2401.643 | | E(DIHE)=809.144 E(IMPR)=1202.622 E(VDW )=707.899 E(ELEC)=-18938.602 | | E(HARM)=1865.810 E(CDIH)=6.009 E(NOE )=4.362 E(SANI)=18.767 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 velocity [A/ps] : 0.05619 -0.02400 -0.01013 ang. mom. [amu A/ps] : 85118.27212 127553.34545-446097.70146 kin. ener. [Kcal/mol] : 2.65350 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 $CRITICAL set to 1.00131 (real) CNSsolve> if ($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: 5788 atoms have been selected out of 5788 CNSsolve> do (refy=y) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (refz=z) (all) SELRPN: 5788 atoms have been selected out of 5788 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: $timestepheat CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* ------------------------ refinement at high T: --------------------------- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 IGROup> end CNSsolve> do (harm = 0) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : -0.02768 -0.00001 0.00031 ang. mom. [amu A/ps] :-177490.82960 733405.84582-286576.92909 kin. ener. [Kcal/mol] : 0.53017 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 10558 exclusions and 5857 interactions(1-4) NBONDS: found 596662 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-1532.241 E(kin)=8433.389 temperature=488.813 | | Etotal =-9965.629 grad(E)=38.094 E(BOND)=3013.384 E(ANGL)=2401.643 | | E(DIHE)=1618.287 E(IMPR)=1202.622 E(VDW )=707.899 E(ELEC)=-18938.602 | | E(HARM)=0.000 E(CDIH)=6.009 E(NOE )=4.362 E(SANI)=18.767 | ------------------------------------------------------------------------------- NBONDS: found 596900 intra-atom interactions NBONDS: found 597127 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1346.256 E(kin)=8644.175 temperature=501.031 | | Etotal =-9990.431 grad(E)=37.303 E(BOND)=2738.685 E(ANGL)=2451.731 | | E(DIHE)=1543.348 E(IMPR)=1236.911 E(VDW )=561.201 E(ELEC)=-18559.544 | | E(HARM)=0.000 E(CDIH)=7.340 E(NOE )=6.374 E(SANI)=23.523 | ------------------------------------------------------------------------------- NBONDS: found 597572 intra-atom interactions NBONDS: found 598345 intra-atom interactions NBONDS: found 598992 intra-atom interactions NBONDS: found 599720 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-1633.049 E(kin)=8786.158 temperature=509.260 | | Etotal =-10419.208 grad(E)=35.294 E(BOND)=2845.370 E(ANGL)=2214.752 | | E(DIHE)=1491.182 E(IMPR)=1240.885 E(VDW )=379.828 E(ELEC)=-18641.102 | | E(HARM)=0.000 E(CDIH)=6.345 E(NOE )=20.713 E(SANI)=22.821 | ------------------------------------------------------------------------------- NBONDS: found 600898 intra-atom interactions NBONDS: found 602134 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-1726.828 E(kin)=8392.216 temperature=486.427 | | Etotal =-10119.044 grad(E)=37.962 E(BOND)=2964.415 E(ANGL)=2554.797 | | E(DIHE)=1486.050 E(IMPR)=1268.758 E(VDW )=462.898 E(ELEC)=-18898.300 | | E(HARM)=0.000 E(CDIH)=3.662 E(NOE )=14.125 E(SANI)=24.551 | ------------------------------------------------------------------------------- NBONDS: found 603493 intra-atom interactions NBONDS: found 604613 intra-atom interactions NBONDS: found 606247 intra-atom interactions NBONDS: found 607624 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-2094.062 E(kin)=8800.154 temperature=510.071 | | Etotal =-10894.216 grad(E)=35.730 E(BOND)=2710.330 E(ANGL)=2327.365 | | E(DIHE)=1505.532 E(IMPR)=1275.305 E(VDW )=532.556 E(ELEC)=-19296.776 | | E(HARM)=0.000 E(CDIH)=2.710 E(NOE )=24.578 E(SANI)=24.184 | ------------------------------------------------------------------------------- NBONDS: found 609266 intra-atom interactions NBONDS: found 611181 intra-atom interactions NBONDS: found 613424 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-2441.382 E(kin)=8703.839 temperature=504.489 | | Etotal =-11145.220 grad(E)=35.688 E(BOND)=2717.215 E(ANGL)=2341.085 | | E(DIHE)=1476.995 E(IMPR)=1251.030 E(VDW )=519.635 E(ELEC)=-19496.758 | | E(HARM)=0.000 E(CDIH)=5.706 E(NOE )=19.498 E(SANI)=20.374 | ------------------------------------------------------------------------------- NBONDS: found 615506 intra-atom interactions NBONDS: found 617691 intra-atom interactions NBONDS: found 620228 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-2643.908 E(kin)=8547.467 temperature=495.425 | | Etotal =-11191.375 grad(E)=36.004 E(BOND)=2790.295 E(ANGL)=2366.089 | | E(DIHE)=1491.599 E(IMPR)=1266.707 E(VDW )=717.493 E(ELEC)=-19871.659 | | E(HARM)=0.000 E(CDIH)=9.186 E(NOE )=16.377 E(SANI)=22.539 | ------------------------------------------------------------------------------- NBONDS: found 622624 intra-atom interactions NBONDS: found 625170 intra-atom interactions NBONDS: found 627382 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-2809.558 E(kin)=8607.442 temperature=498.901 | | Etotal =-11417.000 grad(E)=35.834 E(BOND)=2681.862 E(ANGL)=2333.639 | | E(DIHE)=1481.967 E(IMPR)=1268.798 E(VDW )=662.257 E(ELEC)=-19898.388 | | E(HARM)=0.000 E(CDIH)=8.737 E(NOE )=22.269 E(SANI)=21.858 | ------------------------------------------------------------------------------- NBONDS: found 629649 intra-atom interactions NBONDS: found 631723 intra-atom interactions NBONDS: found 633767 intra-atom interactions NBONDS: found 636002 intra-atom interactions -------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=-2938.388 E(kin)=8638.975 temperature=500.729 | | Etotal =-11577.364 grad(E)=35.285 E(BOND)=2639.907 E(ANGL)=2365.235 | | E(DIHE)=1489.296 E(IMPR)=1275.512 E(VDW )=609.142 E(ELEC)=-20017.401 | | E(HARM)=0.000 E(CDIH)=15.406 E(NOE )=15.999 E(SANI)=29.540 | ------------------------------------------------------------------------------- NBONDS: found 638552 intra-atom interactions NBONDS: found 641309 intra-atom interactions NBONDS: found 643902 intra-atom interactions -------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=-3046.394 E(kin)=8575.414 temperature=497.045 | | Etotal =-11621.808 grad(E)=35.551 E(BOND)=2667.704 E(ANGL)=2340.269 | | E(DIHE)=1502.574 E(IMPR)=1266.722 E(VDW )=696.034 E(ELEC)=-20141.836 | | E(HARM)=0.000 E(CDIH)=7.281 E(NOE )=16.618 E(SANI)=22.827 | ------------------------------------------------------------------------------- NBONDS: found 646497 intra-atom interactions NBONDS: found 649074 intra-atom interactions NBONDS: found 651500 intra-atom interactions NBONDS: found 653718 intra-atom interactions -------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=-3150.784 E(kin)=8668.443 temperature=502.437 | | Etotal =-11819.227 grad(E)=35.194 E(BOND)=2620.152 E(ANGL)=2259.774 | | E(DIHE)=1477.840 E(IMPR)=1257.671 E(VDW )=706.259 E(ELEC)=-20194.337 | | E(HARM)=0.000 E(CDIH)=7.769 E(NOE )=23.143 E(SANI)=22.501 | ------------------------------------------------------------------------------- NBONDS: found 655737 intra-atom interactions NBONDS: found 658067 intra-atom interactions NBONDS: found 660753 intra-atom interactions -------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=-3275.779 E(kin)=8766.059 temperature=508.095 | | Etotal =-12041.839 grad(E)=34.565 E(BOND)=2601.997 E(ANGL)=2294.842 | | E(DIHE)=1468.926 E(IMPR)=1265.864 E(VDW )=574.111 E(ELEC)=-20300.410 | | E(HARM)=0.000 E(CDIH)=10.460 E(NOE )=20.112 E(SANI)=22.260 | ------------------------------------------------------------------------------- NBONDS: found 663578 intra-atom interactions NBONDS: found 665995 intra-atom interactions NBONDS: found 668466 intra-atom interactions -------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=-3372.155 E(kin)=8554.526 temperature=495.834 | | Etotal =-11926.681 grad(E)=34.886 E(BOND)=2617.365 E(ANGL)=2353.529 | | E(DIHE)=1490.239 E(IMPR)=1281.034 E(VDW )=547.791 E(ELEC)=-20256.692 | | E(HARM)=0.000 E(CDIH)=6.899 E(NOE )=10.884 E(SANI)=22.270 | ------------------------------------------------------------------------------- NBONDS: found 671787 intra-atom interactions NBONDS: found 674568 intra-atom interactions NBONDS: found 677096 intra-atom interactions -------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=-3302.476 E(kin)=8647.950 temperature=501.249 | | Etotal =-11950.426 grad(E)=34.850 E(BOND)=2541.728 E(ANGL)=2361.875 | | E(DIHE)=1484.095 E(IMPR)=1283.105 E(VDW )=519.610 E(ELEC)=-20192.728 | | E(HARM)=0.000 E(CDIH)=6.051 E(NOE )=20.868 E(SANI)=24.970 | ------------------------------------------------------------------------------- NBONDS: found 680015 intra-atom interactions NBONDS: found 682880 intra-atom interactions NBONDS: found 685191 intra-atom interactions -------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=-3367.230 E(kin)=8697.408 temperature=504.116 | | Etotal =-12064.638 grad(E)=34.511 E(BOND)=2555.112 E(ANGL)=2265.201 | | E(DIHE)=1467.119 E(IMPR)=1282.929 E(VDW )=427.216 E(ELEC)=-20112.040 | | E(HARM)=0.000 E(CDIH)=4.392 E(NOE )=16.656 E(SANI)=28.777 | ------------------------------------------------------------------------------- NBONDS: found 687648 intra-atom interactions NBONDS: found 690540 intra-atom interactions NBONDS: found 693135 intra-atom interactions NBONDS: found 695485 intra-atom interactions -------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=-3457.143 E(kin)=8599.006 temperature=498.412 | | Etotal =-12056.148 grad(E)=34.833 E(BOND)=2560.755 E(ANGL)=2360.405 | | E(DIHE)=1471.666 E(IMPR)=1270.353 E(VDW )=413.289 E(ELEC)=-20196.920 | | E(HARM)=0.000 E(CDIH)=10.815 E(NOE )=27.793 E(SANI)=25.696 | ------------------------------------------------------------------------------- NBONDS: found 698203 intra-atom interactions NBONDS: found 700526 intra-atom interactions NBONDS: found 702469 intra-atom interactions -------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=-3467.375 E(kin)=8666.708 temperature=502.337 | | Etotal =-12134.083 grad(E)=34.934 E(BOND)=2612.645 E(ANGL)=2336.282 | | E(DIHE)=1453.262 E(IMPR)=1282.902 E(VDW )=487.014 E(ELEC)=-20357.558 | | E(HARM)=0.000 E(CDIH)=4.324 E(NOE )=20.558 E(SANI)=26.490 | ------------------------------------------------------------------------------- NBONDS: found 704278 intra-atom interactions NBONDS: found 706052 intra-atom interactions NBONDS: found 708257 intra-atom interactions NBONDS: found 710654 intra-atom interactions -------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=-3579.798 E(kin)=8724.401 temperature=505.681 | | Etotal =-12304.199 grad(E)=33.943 E(BOND)=2555.477 E(ANGL)=2272.763 | | E(DIHE)=1452.486 E(IMPR)=1281.691 E(VDW )=413.039 E(ELEC)=-20336.605 | | E(HARM)=0.000 E(CDIH)=11.095 E(NOE )=18.052 E(SANI)=27.804 | ------------------------------------------------------------------------------- NBONDS: found 713310 intra-atom interactions NBONDS: found 715543 intra-atom interactions NBONDS: found 718134 intra-atom interactions -------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=-3602.757 E(kin)=8643.228 temperature=500.976 | | Etotal =-12245.985 grad(E)=34.636 E(BOND)=2579.878 E(ANGL)=2301.916 | | E(DIHE)=1429.060 E(IMPR)=1277.474 E(VDW )=477.198 E(ELEC)=-20358.720 | | E(HARM)=0.000 E(CDIH)=14.081 E(NOE )=10.599 E(SANI)=22.530 | ------------------------------------------------------------------------------- NBONDS: found 720324 intra-atom interactions NBONDS: found 722571 intra-atom interactions NBONDS: found 724870 intra-atom interactions -------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=-3747.916 E(kin)=8671.620 temperature=502.621 | | Etotal =-12419.536 grad(E)=34.304 E(BOND)=2488.668 E(ANGL)=2303.434 | | E(DIHE)=1436.129 E(IMPR)=1283.115 E(VDW )=455.700 E(ELEC)=-20420.287 | | E(HARM)=0.000 E(CDIH)=5.137 E(NOE )=10.291 E(SANI)=18.278 | ------------------------------------------------------------------------------- NBONDS: found 727172 intra-atom interactions NBONDS: found 729297 intra-atom interactions NBONDS: found 731088 intra-atom interactions NBONDS: found 732890 intra-atom interactions -------------------- step= 1000 at 4.00000 ps ------------------------ | E(kin)+E(total)=-3765.798 E(kin)=8659.731 temperature=501.932 | | Etotal =-12425.529 grad(E)=34.264 E(BOND)=2501.241 E(ANGL)=2318.291 | | E(DIHE)=1442.463 E(IMPR)=1278.556 E(VDW )=341.498 E(ELEC)=-20353.732 | | E(HARM)=0.000 E(CDIH)=4.349 E(NOE )=17.692 E(SANI)=24.113 | ------------------------------------------------------------------------------- NBONDS: found 734527 intra-atom interactions NBONDS: found 735929 intra-atom interactions NBONDS: found 737346 intra-atom interactions -------------------- step= 1050 at 4.20000 ps ------------------------ | E(kin)+E(total)=-3833.505 E(kin)=8633.306 temperature=500.400 | | Etotal =-12466.811 grad(E)=34.019 E(BOND)=2455.561 E(ANGL)=2352.255 | | E(DIHE)=1431.614 E(IMPR)=1292.249 E(VDW )=403.730 E(ELEC)=-20455.983 | | E(HARM)=0.000 E(CDIH)=8.173 E(NOE )=20.628 E(SANI)=24.963 | ------------------------------------------------------------------------------- NBONDS: found 738980 intra-atom interactions NBONDS: found 740358 intra-atom interactions NBONDS: found 741781 intra-atom interactions NBONDS: found 743202 intra-atom interactions -------------------- step= 1100 at 4.40000 ps ------------------------ | E(kin)+E(total)=-3792.468 E(kin)=8627.278 temperature=500.051 | | Etotal =-12419.746 grad(E)=34.318 E(BOND)=2513.214 E(ANGL)=2342.294 | | E(DIHE)=1448.833 E(IMPR)=1274.714 E(VDW )=339.189 E(ELEC)=-20396.531 | | E(HARM)=0.000 E(CDIH)=9.106 E(NOE )=27.240 E(SANI)=22.194 | ------------------------------------------------------------------------------- NBONDS: found 744532 intra-atom interactions NBONDS: found 745947 intra-atom interactions NBONDS: found 747321 intra-atom interactions -------------------- step= 1150 at 4.60000 ps ------------------------ | E(kin)+E(total)=-3846.038 E(kin)=8665.957 temperature=502.293 | | Etotal =-12511.995 grad(E)=34.161 E(BOND)=2531.560 E(ANGL)=2280.995 | | E(DIHE)=1448.714 E(IMPR)=1287.605 E(VDW )=440.885 E(ELEC)=-20551.299 | | E(HARM)=0.000 E(CDIH)=8.556 E(NOE )=20.979 E(SANI)=20.011 | ------------------------------------------------------------------------------- NBONDS: found 748394 intra-atom interactions NBONDS: found 749432 intra-atom interactions NBONDS: found 750216 intra-atom interactions -------------------- step= 1200 at 4.80000 ps ------------------------ | E(kin)+E(total)=-3964.786 E(kin)=8628.646 temperature=500.130 | | Etotal =-12593.431 grad(E)=34.098 E(BOND)=2502.320 E(ANGL)=2333.666 | | E(DIHE)=1430.062 E(IMPR)=1289.282 E(VDW )=368.796 E(ELEC)=-20574.297 | | E(HARM)=0.000 E(CDIH)=12.079 E(NOE )=23.980 E(SANI)=20.681 | ------------------------------------------------------------------------------- NBONDS: found 751000 intra-atom interactions NBONDS: found 752054 intra-atom interactions NBONDS: found 753058 intra-atom interactions -------------------- step= 1250 at 5.00000 ps ------------------------ | E(kin)+E(total)=-3946.194 E(kin)=8622.441 temperature=499.771 | | Etotal =-12568.635 grad(E)=34.297 E(BOND)=2556.039 E(ANGL)=2250.020 | | E(DIHE)=1420.030 E(IMPR)=1304.579 E(VDW )=359.126 E(ELEC)=-20503.972 | | E(HARM)=0.000 E(CDIH)=5.348 E(NOE )=17.427 E(SANI)=22.769 | ------------------------------------------------------------------------------- NBONDS: found 753842 intra-atom interactions NBONDS: found 754633 intra-atom interactions NBONDS: found 755379 intra-atom interactions NBONDS: found 756143 intra-atom interactions -------------------- step= 1300 at 5.20000 ps ------------------------ | E(kin)+E(total)=-4022.836 E(kin)=8667.957 temperature=502.409 | | Etotal =-12690.793 grad(E)=34.563 E(BOND)=2485.161 E(ANGL)=2301.436 | | E(DIHE)=1411.731 E(IMPR)=1304.101 E(VDW )=311.340 E(ELEC)=-20550.533 | | E(HARM)=0.000 E(CDIH)=11.602 E(NOE )=13.631 E(SANI)=20.736 | ------------------------------------------------------------------------------- NBONDS: found 757015 intra-atom interactions NBONDS: found 757603 intra-atom interactions NBONDS: found 758071 intra-atom interactions -------------------- step= 1350 at 5.40000 ps ------------------------ | E(kin)+E(total)=-3958.943 E(kin)=8601.152 temperature=498.537 | | Etotal =-12560.095 grad(E)=34.509 E(BOND)=2551.608 E(ANGL)=2295.761 | | E(DIHE)=1422.498 E(IMPR)=1268.043 E(VDW )=229.388 E(ELEC)=-20373.762 | | E(HARM)=0.000 E(CDIH)=6.429 E(NOE )=15.661 E(SANI)=24.277 | ------------------------------------------------------------------------------- NBONDS: found 758560 intra-atom interactions NBONDS: found 759131 intra-atom interactions NBONDS: found 759900 intra-atom interactions NBONDS: found 760694 intra-atom interactions -------------------- step= 1400 at 5.60000 ps ------------------------ | E(kin)+E(total)=-3910.098 E(kin)=8529.171 temperature=494.365 | | Etotal =-12439.269 grad(E)=34.912 E(BOND)=2562.425 E(ANGL)=2369.684 | | E(DIHE)=1442.792 E(IMPR)=1271.486 E(VDW )=337.665 E(ELEC)=-20466.524 | | E(HARM)=0.000 E(CDIH)=11.072 E(NOE )=11.144 E(SANI)=20.986 | ------------------------------------------------------------------------------- NBONDS: found 761227 intra-atom interactions NBONDS: found 761985 intra-atom interactions NBONDS: found 762465 intra-atom interactions -------------------- step= 1450 at 5.80000 ps ------------------------ | E(kin)+E(total)=-3884.282 E(kin)=8583.334 temperature=497.504 | | Etotal =-12467.616 grad(E)=34.513 E(BOND)=2507.820 E(ANGL)=2291.828 | | E(DIHE)=1460.652 E(IMPR)=1279.821 E(VDW )=397.408 E(ELEC)=-20458.492 | | E(HARM)=0.000 E(CDIH)=8.266 E(NOE )=15.546 E(SANI)=29.534 | ------------------------------------------------------------------------------- NBONDS: found 762999 intra-atom interactions NBONDS: found 763097 intra-atom interactions NBONDS: found 763609 intra-atom interactions -------------------- step= 1500 at 6.00000 ps ------------------------ | E(kin)+E(total)=-4009.321 E(kin)=8622.810 temperature=499.792 | | Etotal =-12632.131 grad(E)=34.501 E(BOND)=2549.974 E(ANGL)=2311.082 | | E(DIHE)=1431.992 E(IMPR)=1268.146 E(VDW )=385.547 E(ELEC)=-20640.179 | | E(HARM)=0.000 E(CDIH)=8.634 E(NOE )=25.296 E(SANI)=27.377 | ------------------------------------------------------------------------------- NBONDS: found 763832 intra-atom interactions NBONDS: found 764002 intra-atom interactions NBONDS: found 764004 intra-atom interactions -------------------- step= 1550 at 6.20000 ps ------------------------ | E(kin)+E(total)=-4062.924 E(kin)=8654.338 temperature=501.620 | | Etotal =-12717.262 grad(E)=34.124 E(BOND)=2531.281 E(ANGL)=2235.367 | | E(DIHE)=1451.392 E(IMPR)=1259.773 E(VDW )=401.171 E(ELEC)=-20637.300 | | E(HARM)=0.000 E(CDIH)=2.936 E(NOE )=14.419 E(SANI)=23.700 | ------------------------------------------------------------------------------- NBONDS: found 764005 intra-atom interactions NBONDS: found 764213 intra-atom interactions NBONDS: found 764040 intra-atom interactions -------------------- step= 1600 at 6.40000 ps ------------------------ | E(kin)+E(total)=-3966.432 E(kin)=8667.093 temperature=502.359 | | Etotal =-12633.525 grad(E)=34.227 E(BOND)=2496.709 E(ANGL)=2337.291 | | E(DIHE)=1475.985 E(IMPR)=1261.685 E(VDW )=288.852 E(ELEC)=-20539.943 | | E(HARM)=0.000 E(CDIH)=4.296 E(NOE )=15.014 E(SANI)=26.586 | ------------------------------------------------------------------------------- NBONDS: found 763619 intra-atom interactions NBONDS: found 763247 intra-atom interactions NBONDS: found 762724 intra-atom interactions -------------------- step= 1650 at 6.60000 ps ------------------------ | E(kin)+E(total)=-3911.828 E(kin)=8624.203 temperature=499.873 | | Etotal =-12536.032 grad(E)=34.364 E(BOND)=2488.856 E(ANGL)=2363.841 | | E(DIHE)=1446.086 E(IMPR)=1260.570 E(VDW )=226.404 E(ELEC)=-20367.884 | | E(HARM)=0.000 E(CDIH)=5.981 E(NOE )=15.397 E(SANI)=24.717 | ------------------------------------------------------------------------------- NBONDS: found 762283 intra-atom interactions NBONDS: found 761798 intra-atom interactions NBONDS: found 761259 intra-atom interactions -------------------- step= 1700 at 6.80000 ps ------------------------ | E(kin)+E(total)=-3837.894 E(kin)=8619.212 temperature=499.584 | | Etotal =-12457.106 grad(E)=34.490 E(BOND)=2500.406 E(ANGL)=2338.806 | | E(DIHE)=1458.597 E(IMPR)=1265.154 E(VDW )=203.544 E(ELEC)=-20271.961 | | E(HARM)=0.000 E(CDIH)=8.651 E(NOE )=15.811 E(SANI)=23.886 | ------------------------------------------------------------------------------- NBONDS: found 760769 intra-atom interactions NBONDS: found 760141 intra-atom interactions NBONDS: found 759340 intra-atom interactions NBONDS: found 758892 intra-atom interactions -------------------- step= 1750 at 7.00000 ps ------------------------ | E(kin)+E(total)=-3851.292 E(kin)=8633.313 temperature=500.401 | | Etotal =-12484.605 grad(E)=34.122 E(BOND)=2543.047 E(ANGL)=2337.963 | | E(DIHE)=1451.821 E(IMPR)=1265.866 E(VDW )=258.594 E(ELEC)=-20386.325 | | E(HARM)=0.000 E(CDIH)=0.763 E(NOE )=14.873 E(SANI)=28.793 | ------------------------------------------------------------------------------- NBONDS: found 758365 intra-atom interactions NBONDS: found 757962 intra-atom interactions NBONDS: found 757448 intra-atom interactions -------------------- step= 1800 at 7.20000 ps ------------------------ | E(kin)+E(total)=-3970.994 E(kin)=8473.460 temperature=491.136 | | Etotal =-12444.453 grad(E)=35.065 E(BOND)=2607.851 E(ANGL)=2336.678 | | E(DIHE)=1454.896 E(IMPR)=1282.487 E(VDW )=168.539 E(ELEC)=-20356.317 | | E(HARM)=0.000 E(CDIH)=12.394 E(NOE )=16.869 E(SANI)=32.150 | ------------------------------------------------------------------------------- NBONDS: found 757030 intra-atom interactions NBONDS: found 756897 intra-atom interactions NBONDS: found 756409 intra-atom interactions -------------------- step= 1850 at 7.40000 ps ------------------------ | E(kin)+E(total)=-3937.365 E(kin)=8586.029 temperature=497.660 | | Etotal =-12523.393 grad(E)=34.087 E(BOND)=2563.987 E(ANGL)=2277.897 | | E(DIHE)=1433.704 E(IMPR)=1287.429 E(VDW )=173.774 E(ELEC)=-20310.443 | | E(HARM)=0.000 E(CDIH)=6.905 E(NOE )=21.525 E(SANI)=21.827 | ------------------------------------------------------------------------------- NBONDS: found 756300 intra-atom interactions NBONDS: found 756169 intra-atom interactions NBONDS: found 755739 intra-atom interactions -------------------- step= 1900 at 7.60000 ps ------------------------ | E(kin)+E(total)=-3949.278 E(kin)=8653.606 temperature=501.577 | | Etotal =-12602.884 grad(E)=34.457 E(BOND)=2530.284 E(ANGL)=2295.283 | | E(DIHE)=1408.469 E(IMPR)=1293.209 E(VDW )=90.482 E(ELEC)=-20272.737 | | E(HARM)=0.000 E(CDIH)=6.069 E(NOE )=16.419 E(SANI)=29.640 | ------------------------------------------------------------------------------- NBONDS: found 755434 intra-atom interactions NBONDS: found 755280 intra-atom interactions NBONDS: found 755065 intra-atom interactions -------------------- step= 1950 at 7.80000 ps ------------------------ | E(kin)+E(total)=-3794.718 E(kin)=8655.244 temperature=501.672 | | Etotal =-12449.962 grad(E)=34.240 E(BOND)=2529.034 E(ANGL)=2373.417 | | E(DIHE)=1429.803 E(IMPR)=1279.825 E(VDW )=93.704 E(ELEC)=-20204.991 | | E(HARM)=0.000 E(CDIH)=5.330 E(NOE )=15.221 E(SANI)=28.694 | ------------------------------------------------------------------------------- NBONDS: found 755203 intra-atom interactions NBONDS: found 755067 intra-atom interactions NBONDS: found 754964 intra-atom interactions ----------------- final step= 2000 at 8.00000 ps --------------------- | E(kin)+E(total)=-3899.351 E(kin)=8645.224 temperature=501.091 | | Etotal =-12544.574 grad(E)=34.142 E(BOND)=2489.676 E(ANGL)=2341.548 | | E(DIHE)=1442.219 E(IMPR)=1268.412 E(VDW )=148.651 E(ELEC)=-20286.707 | | E(HARM)=0.000 E(CDIH)=7.610 E(NOE )=16.679 E(SANI)=27.338 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : -0.05901 0.00689 0.03151 ang. mom. [amu A/ps] : -19806.92907 168915.33491-190369.65916 kin. ener. [Kcal/mol] : 3.12782 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 10558 exclusions and 5857 interactions(1-4) NBONDS: found 754730 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-2224.453 E(kin)=8619.247 temperature=499.586 | | Etotal =-10843.699 grad(E)=34.696 E(BOND)=2489.676 E(ANGL)=2682.690 | | E(DIHE)=2163.329 E(IMPR)=1902.618 E(VDW )=148.651 E(ELEC)=-20286.707 | | E(HARM)=0.000 E(CDIH)=7.610 E(NOE )=16.679 E(SANI)=31.755 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-2333.047 E(kin)=8909.818 temperature=516.428 | | Etotal =-11242.865 grad(E)=33.934 E(BOND)=2571.129 E(ANGL)=2344.100 | | E(DIHE)=2117.097 E(IMPR)=1820.551 E(VDW )=122.720 E(ELEC)=-20276.964 | | E(HARM)=0.000 E(CDIH)=8.251 E(NOE )=20.243 E(SANI)=30.008 | ------------------------------------------------------------------------------- NBONDS: found 754520 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2443.276 E(kin)=8632.246 temperature=500.339 | | Etotal =-11075.523 grad(E)=35.018 E(BOND)=2475.652 E(ANGL)=2507.653 | | E(DIHE)=2115.734 E(IMPR)=1827.567 E(VDW )=180.323 E(ELEC)=-20242.096 | | E(HARM)=0.000 E(CDIH)=6.463 E(NOE )=23.507 E(SANI)=29.673 | ------------------------------------------------------------------------------- NBONDS: found 754488 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2502.890 E(kin)=8699.904 temperature=504.261 | | Etotal =-11202.794 grad(E)=34.306 E(BOND)=2617.648 E(ANGL)=2300.436 | | E(DIHE)=2096.128 E(IMPR)=1871.910 E(VDW )=198.576 E(ELEC)=-20341.477 | | E(HARM)=0.000 E(CDIH)=8.020 E(NOE )=15.208 E(SANI)=30.758 | ------------------------------------------------------------------------------- NBONDS: found 754359 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2521.704 E(kin)=8696.292 temperature=504.051 | | Etotal =-11217.996 grad(E)=34.099 E(BOND)=2449.212 E(ANGL)=2417.555 | | E(DIHE)=2078.154 E(IMPR)=1834.909 E(VDW )=194.978 E(ELEC)=-20243.406 | | E(HARM)=0.000 E(CDIH)=6.419 E(NOE )=16.300 E(SANI)=27.882 | ------------------------------------------------------------------------------- NBONDS: found 754454 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2499.009 E(kin)=8567.745 temperature=496.600 | | Etotal =-11066.754 grad(E)=34.744 E(BOND)=2591.638 E(ANGL)=2431.824 | | E(DIHE)=2060.018 E(IMPR)=1825.425 E(VDW )=199.334 E(ELEC)=-20225.320 | | E(HARM)=0.000 E(CDIH)=6.838 E(NOE )=13.030 E(SANI)=30.459 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2491.235 E(kin)=8681.971 temperature=503.221 | | Etotal =-11173.206 grad(E)=33.847 E(BOND)=2511.083 E(ANGL)=2294.606 | | E(DIHE)=2064.710 E(IMPR)=1870.765 E(VDW )=205.870 E(ELEC)=-20175.609 | | E(HARM)=0.000 E(CDIH)=7.098 E(NOE )=13.363 E(SANI)=34.907 | ------------------------------------------------------------------------------- NBONDS: found 754252 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2494.521 E(kin)=8586.886 temperature=497.710 | | Etotal =-11081.407 grad(E)=35.048 E(BOND)=2629.121 E(ANGL)=2489.677 | | E(DIHE)=2038.027 E(IMPR)=1847.055 E(VDW )=170.191 E(ELEC)=-20312.634 | | E(HARM)=0.000 E(CDIH)=4.937 E(NOE )=18.593 E(SANI)=33.625 | ------------------------------------------------------------------------------- NBONDS: found 754243 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2563.273 E(kin)=8638.077 temperature=500.677 | | Etotal =-11201.351 grad(E)=34.450 E(BOND)=2543.229 E(ANGL)=2440.231 | | E(DIHE)=2054.077 E(IMPR)=1829.212 E(VDW )=161.398 E(ELEC)=-20291.064 | | E(HARM)=0.000 E(CDIH)=10.011 E(NOE )=19.804 E(SANI)=31.750 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 $CRITICAL set to 1.00135 (real) CNSsolve> if ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : 0.00982 -0.00003 -0.05507 ang. mom. [amu A/ps] :-140152.29202-120980.37823 -41659.33257 kin. ener. [Kcal/mol] : 2.16451 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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)=-1766.022 E(kin)=8153.896 temperature=472.613 | | Etotal =-9919.918 grad(E)=35.039 E(BOND)=2543.229 E(ANGL)=2801.927 | | E(DIHE)=2054.077 E(IMPR)=2743.818 E(VDW )=161.398 E(ELEC)=-20291.064 | | E(HARM)=0.000 E(CDIH)=10.011 E(NOE )=19.804 E(SANI)=36.880 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-2006.404 E(kin)=8504.703 temperature=492.946 | | Etotal =-10511.108 grad(E)=33.543 E(BOND)=2557.213 E(ANGL)=2369.775 | | E(DIHE)=2049.728 E(IMPR)=2639.789 E(VDW )=153.567 E(ELEC)=-20335.249 | | E(HARM)=0.000 E(CDIH)=2.243 E(NOE )=17.452 E(SANI)=34.373 | ------------------------------------------------------------------------------- NBONDS: found 754656 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2169.135 E(kin)=8342.344 temperature=483.536 | | Etotal =-10511.479 grad(E)=34.674 E(BOND)=2448.152 E(ANGL)=2454.283 | | E(DIHE)=2072.563 E(IMPR)=2610.467 E(VDW )=129.978 E(ELEC)=-20278.804 | | E(HARM)=0.000 E(CDIH)=4.438 E(NOE )=13.397 E(SANI)=34.047 | ------------------------------------------------------------------------------- NBONDS: found 755044 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2332.160 E(kin)=8356.400 temperature=484.351 | | Etotal =-10688.561 grad(E)=33.557 E(BOND)=2535.737 E(ANGL)=2323.598 | | E(DIHE)=2035.163 E(IMPR)=2643.986 E(VDW )=106.915 E(ELEC)=-20383.317 | | E(HARM)=0.000 E(CDIH)=5.255 E(NOE )=16.248 E(SANI)=27.853 | ------------------------------------------------------------------------------- NBONDS: found 755529 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2400.068 E(kin)=8318.051 temperature=482.128 | | Etotal =-10718.119 grad(E)=33.419 E(BOND)=2333.029 E(ANGL)=2380.221 | | E(DIHE)=2056.117 E(IMPR)=2640.383 E(VDW )=85.052 E(ELEC)=-20266.928 | | E(HARM)=0.000 E(CDIH)=6.641 E(NOE )=16.817 E(SANI)=30.549 | ------------------------------------------------------------------------------- NBONDS: found 755913 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2448.911 E(kin)=8227.352 temperature=476.871 | | Etotal =-10676.262 grad(E)=34.118 E(BOND)=2491.067 E(ANGL)=2365.538 | | E(DIHE)=2060.039 E(IMPR)=2594.912 E(VDW )=95.811 E(ELEC)=-20333.090 | | E(HARM)=0.000 E(CDIH)=3.280 E(NOE )=15.262 E(SANI)=30.918 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2431.862 E(kin)=8177.851 temperature=474.002 | | Etotal =-10609.713 grad(E)=33.392 E(BOND)=2403.323 E(ANGL)=2412.807 | | E(DIHE)=2049.979 E(IMPR)=2624.048 E(VDW )=176.089 E(ELEC)=-20334.754 | | E(HARM)=0.000 E(CDIH)=7.932 E(NOE )=19.013 E(SANI)=31.850 | ------------------------------------------------------------------------------- NBONDS: found 756516 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2424.707 E(kin)=8232.299 temperature=477.157 | | Etotal =-10657.006 grad(E)=33.709 E(BOND)=2454.898 E(ANGL)=2372.994 | | E(DIHE)=2073.182 E(IMPR)=2644.978 E(VDW )=212.681 E(ELEC)=-20462.531 | | E(HARM)=0.000 E(CDIH)=4.165 E(NOE )=11.336 E(SANI)=31.291 | ------------------------------------------------------------------------------- NBONDS: found 756990 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2456.110 E(kin)=8283.657 temperature=480.134 | | Etotal =-10739.767 grad(E)=33.822 E(BOND)=2408.929 E(ANGL)=2361.538 | | E(DIHE)=2067.583 E(IMPR)=2589.512 E(VDW )=205.880 E(ELEC)=-20427.193 | | E(HARM)=0.000 E(CDIH)=8.463 E(NOE )=15.013 E(SANI)=30.507 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 $CRITICAL set to 1.01081 (real) CNSsolve> if ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : -0.02456 0.00771 0.03918 ang. mom. [amu A/ps] : 55423.67340-460085.39381 208139.36541 kin. ener. [Kcal/mol] : 1.52034 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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)=-1320.021 E(kin)=7769.044 temperature=450.306 | | Etotal =-9089.064 grad(E)=34.536 E(BOND)=2408.929 E(ANGL)=2712.556 | | E(DIHE)=2067.583 E(IMPR)=3884.268 E(VDW )=205.880 E(ELEC)=-20427.193 | | E(HARM)=0.000 E(CDIH)=8.463 E(NOE )=15.013 E(SANI)=35.437 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-1513.147 E(kin)=8005.142 temperature=463.991 | | Etotal =-9518.289 grad(E)=33.149 E(BOND)=2439.380 E(ANGL)=2415.876 | | E(DIHE)=2077.875 E(IMPR)=3719.142 E(VDW )=170.785 E(ELEC)=-20400.876 | | E(HARM)=0.000 E(CDIH)=6.154 E(NOE )=15.386 E(SANI)=37.989 | ------------------------------------------------------------------------------- NBONDS: found 756744 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-1650.462 E(kin)=7760.645 temperature=449.820 | | Etotal =-9411.107 grad(E)=34.688 E(BOND)=2466.872 E(ANGL)=2565.077 | | E(DIHE)=2059.307 E(IMPR)=3746.426 E(VDW )=139.325 E(ELEC)=-20446.262 | | E(HARM)=0.000 E(CDIH)=3.615 E(NOE )=15.696 E(SANI)=38.839 | ------------------------------------------------------------------------------- NBONDS: found 756680 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1790.003 E(kin)=7904.053 temperature=458.132 | | Etotal =-9694.057 grad(E)=33.427 E(BOND)=2440.074 E(ANGL)=2318.320 | | E(DIHE)=2041.458 E(IMPR)=3778.311 E(VDW )=86.433 E(ELEC)=-20422.929 | | E(HARM)=0.000 E(CDIH)=4.856 E(NOE )=22.886 E(SANI)=36.535 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1858.530 E(kin)=7872.921 temperature=456.327 | | Etotal =-9731.451 grad(E)=33.308 E(BOND)=2419.825 E(ANGL)=2399.898 | | E(DIHE)=2049.323 E(IMPR)=3708.623 E(VDW )=80.163 E(ELEC)=-20452.288 | | E(HARM)=0.000 E(CDIH)=8.878 E(NOE )=20.872 E(SANI)=33.254 | ------------------------------------------------------------------------------- NBONDS: found 756672 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-1899.383 E(kin)=7701.989 temperature=446.420 | | Etotal =-9601.372 grad(E)=34.005 E(BOND)=2370.410 E(ANGL)=2458.876 | | E(DIHE)=2058.274 E(IMPR)=3792.749 E(VDW )=117.671 E(ELEC)=-20453.218 | | E(HARM)=0.000 E(CDIH)=3.141 E(NOE )=13.836 E(SANI)=36.889 | ------------------------------------------------------------------------------- NBONDS: found 756673 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-1942.958 E(kin)=7884.375 temperature=456.991 | | Etotal =-9827.332 grad(E)=33.160 E(BOND)=2420.626 E(ANGL)=2364.669 | | E(DIHE)=2039.503 E(IMPR)=3732.119 E(VDW )=145.543 E(ELEC)=-20595.535 | | E(HARM)=0.000 E(CDIH)=6.958 E(NOE )=20.503 E(SANI)=38.283 | ------------------------------------------------------------------------------- NBONDS: found 756280 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2012.876 E(kin)=7844.302 temperature=454.669 | | Etotal =-9857.178 grad(E)=33.227 E(BOND)=2345.481 E(ANGL)=2394.453 | | E(DIHE)=2026.521 E(IMPR)=3790.018 E(VDW )=176.468 E(ELEC)=-20651.513 | | E(HARM)=0.000 E(CDIH)=9.392 E(NOE )=15.394 E(SANI)=36.608 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2070.641 E(kin)=7817.146 temperature=453.095 | | Etotal =-9887.786 grad(E)=33.532 E(BOND)=2392.171 E(ANGL)=2320.683 | | E(DIHE)=2030.663 E(IMPR)=3817.841 E(VDW )=114.963 E(ELEC)=-20621.606 | | E(HARM)=0.000 E(CDIH)=6.291 E(NOE )=13.563 E(SANI)=37.644 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 $CRITICAL set to 1.00688 (real) CNSsolve> if ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : 0.01426 0.01220 0.02398 ang. mom. [amu A/ps] : 26560.65814-552261.91261 95133.82576 kin. ener. [Kcal/mol] : 0.64140 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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)=-228.130 E(kin)=7393.233 temperature=428.524 | | Etotal =-7621.363 grad(E)=34.386 E(BOND)=2392.171 E(ANGL)=2672.103 | | E(DIHE)=2030.663 E(IMPR)=5726.762 E(VDW )=114.963 E(ELEC)=-20621.606 | | E(HARM)=0.000 E(CDIH)=6.291 E(NOE )=13.563 E(SANI)=43.727 | ------------------------------------------------------------------------------- NBONDS: found 756039 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-478.155 E(kin)=7589.569 temperature=439.904 | | Etotal =-8067.724 grad(E)=33.301 E(BOND)=2370.368 E(ANGL)=2655.770 | | E(DIHE)=2044.817 E(IMPR)=5260.614 E(VDW )=135.909 E(ELEC)=-20600.712 | | E(HARM)=0.000 E(CDIH)=11.211 E(NOE )=15.666 E(SANI)=38.632 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-654.213 E(kin)=7472.265 temperature=433.105 | | Etotal =-8126.478 grad(E)=33.473 E(BOND)=2329.624 E(ANGL)=2473.176 | | E(DIHE)=2033.408 E(IMPR)=5474.649 E(VDW )=139.714 E(ELEC)=-20642.998 | | E(HARM)=0.000 E(CDIH)=3.401 E(NOE )=22.937 E(SANI)=39.612 | ------------------------------------------------------------------------------- NBONDS: found 756187 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-776.257 E(kin)=7419.787 temperature=430.063 | | Etotal =-8196.044 grad(E)=33.188 E(BOND)=2292.237 E(ANGL)=2518.886 | | E(DIHE)=2041.538 E(IMPR)=5391.025 E(VDW )=88.683 E(ELEC)=-20594.998 | | E(HARM)=0.000 E(CDIH)=7.281 E(NOE )=18.209 E(SANI)=41.096 | ------------------------------------------------------------------------------- NBONDS: found 756435 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-859.420 E(kin)=7495.913 temperature=434.475 | | Etotal =-8355.333 grad(E)=32.823 E(BOND)=2331.882 E(ANGL)=2556.494 | | E(DIHE)=2038.957 E(IMPR)=5280.391 E(VDW )=49.609 E(ELEC)=-20682.261 | | E(HARM)=0.000 E(CDIH)=3.832 E(NOE )=23.911 E(SANI)=41.852 | ------------------------------------------------------------------------------- NBONDS: found 756755 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-936.653 E(kin)=7338.745 temperature=425.366 | | Etotal =-8275.397 grad(E)=33.223 E(BOND)=2327.653 E(ANGL)=2417.908 | | E(DIHE)=2037.839 E(IMPR)=5452.863 E(VDW )=152.313 E(ELEC)=-20740.447 | | E(HARM)=0.000 E(CDIH)=8.985 E(NOE )=25.855 E(SANI)=41.633 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-951.737 E(kin)=7351.530 temperature=426.107 | | Etotal =-8303.267 grad(E)=33.049 E(BOND)=2350.120 E(ANGL)=2601.754 | | E(DIHE)=2061.740 E(IMPR)=5192.338 E(VDW )=212.482 E(ELEC)=-20778.415 | | E(HARM)=0.000 E(CDIH)=3.346 E(NOE )=17.856 E(SANI)=35.510 | ------------------------------------------------------------------------------- NBONDS: found 757373 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-986.936 E(kin)=7346.495 temperature=425.815 | | Etotal =-8333.430 grad(E)=32.892 E(BOND)=2302.701 E(ANGL)=2381.709 | | E(DIHE)=2051.581 E(IMPR)=5440.227 E(VDW )=227.555 E(ELEC)=-20794.675 | | E(HARM)=0.000 E(CDIH)=10.172 E(NOE )=12.139 E(SANI)=35.159 | ------------------------------------------------------------------------------- NBONDS: found 757810 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-1015.261 E(kin)=7324.821 temperature=424.559 | | Etotal =-8340.082 grad(E)=33.644 E(BOND)=2340.023 E(ANGL)=2547.964 | | E(DIHE)=2042.622 E(IMPR)=5306.962 E(VDW )=248.177 E(ELEC)=-20877.742 | | E(HARM)=0.000 E(CDIH)=8.303 E(NOE )=7.924 E(SANI)=35.685 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 $CRITICAL set to 0.998961 (real) CNSsolve> if ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : 0.00132 0.04784 -0.00735 ang. mom. [amu A/ps] :-146375.26472 60110.71952 167138.89217 kin. ener. [Kcal/mol] : 1.62187 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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)=1612.504 E(kin)=6891.175 temperature=399.424 | | Etotal =-5278.672 grad(E)=34.774 E(BOND)=2340.023 E(ANGL)=2950.116 | | E(DIHE)=2042.622 E(IMPR)=7960.454 E(VDW )=248.177 E(ELEC)=-20877.742 | | E(HARM)=0.000 E(CDIH)=8.303 E(NOE )=7.924 E(SANI)=41.451 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=1280.412 E(kin)=7285.618 temperature=422.286 | | Etotal =-6005.206 grad(E)=32.489 E(BOND)=2292.198 E(ANGL)=2827.353 | | E(DIHE)=2061.642 E(IMPR)=7460.717 E(VDW )=235.322 E(ELEC)=-20938.870 | | E(HARM)=0.000 E(CDIH)=10.279 E(NOE )=7.529 E(SANI)=38.625 | ------------------------------------------------------------------------------- NBONDS: found 757835 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=1046.165 E(kin)=7051.205 temperature=408.699 | | Etotal =-6005.040 grad(E)=32.909 E(BOND)=2306.540 E(ANGL)=2600.972 | | E(DIHE)=2051.756 E(IMPR)=7712.033 E(VDW )=196.092 E(ELEC)=-20934.784 | | E(HARM)=0.000 E(CDIH)=11.315 E(NOE )=14.618 E(SANI)=36.417 | ------------------------------------------------------------------------------- NBONDS: found 757604 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=891.012 E(kin)=7025.499 temperature=407.209 | | Etotal =-6134.487 grad(E)=32.295 E(BOND)=2230.448 E(ANGL)=2733.977 | | E(DIHE)=2046.910 E(IMPR)=7581.218 E(VDW )=188.920 E(ELEC)=-20980.727 | | E(HARM)=0.000 E(CDIH)=4.009 E(NOE )=23.321 E(SANI)=37.438 | ------------------------------------------------------------------------------- NBONDS: found 757913 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=798.462 E(kin)=6993.491 temperature=405.354 | | Etotal =-6195.029 grad(E)=32.417 E(BOND)=2188.757 E(ANGL)=2610.758 | | E(DIHE)=2051.016 E(IMPR)=7639.832 E(VDW )=236.940 E(ELEC)=-20975.952 | | E(HARM)=0.000 E(CDIH)=2.190 E(NOE )=18.605 E(SANI)=32.827 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=744.613 E(kin)=7011.610 temperature=406.404 | | Etotal =-6266.997 grad(E)=32.370 E(BOND)=2293.793 E(ANGL)=2638.548 | | E(DIHE)=2041.239 E(IMPR)=7623.520 E(VDW )=230.159 E(ELEC)=-21149.423 | | E(HARM)=0.000 E(CDIH)=6.302 E(NOE )=14.850 E(SANI)=34.016 | ------------------------------------------------------------------------------- NBONDS: found 758050 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=624.235 E(kin)=6955.929 temperature=403.177 | | Etotal =-6331.694 grad(E)=32.220 E(BOND)=2256.542 E(ANGL)=2660.521 | | E(DIHE)=2046.033 E(IMPR)=7518.691 E(VDW )=218.188 E(ELEC)=-21085.020 | | E(HARM)=0.000 E(CDIH)=2.439 E(NOE )=15.863 E(SANI)=35.049 | ------------------------------------------------------------------------------- NBONDS: found 758358 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=603.547 E(kin)=6939.389 temperature=402.218 | | Etotal =-6335.842 grad(E)=32.134 E(BOND)=2250.207 E(ANGL)=2475.207 | | E(DIHE)=2051.222 E(IMPR)=7752.489 E(VDW )=249.356 E(ELEC)=-21166.500 | | E(HARM)=0.000 E(CDIH)=2.515 E(NOE )=12.247 E(SANI)=37.416 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=586.588 E(kin)=6919.782 temperature=401.082 | | Etotal =-6333.194 grad(E)=32.688 E(BOND)=2257.267 E(ANGL)=2777.033 | | E(DIHE)=2044.161 E(IMPR)=7486.143 E(VDW )=250.653 E(ELEC)=-21206.533 | | E(HARM)=0.000 E(CDIH)=9.630 E(NOE )=12.709 E(SANI)=35.743 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 $CRITICAL set to 1.00270 (real) CNSsolve> if ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : -0.01227 0.02303 0.03300 ang. mom. [amu A/ps] :-234310.37340 64263.87574-226496.23003 kin. ener. [Kcal/mol] : 1.22424 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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)=4273.751 E(kin)=6404.122 temperature=371.193 | | Etotal =-2130.371 grad(E)=33.916 E(BOND)=2257.267 E(ANGL)=3231.029 | | E(DIHE)=2044.161 E(IMPR)=11229.195 E(VDW )=250.653 E(ELEC)=-21206.533 | | E(HARM)=0.000 E(CDIH)=9.630 E(NOE )=12.709 E(SANI)=41.518 | ------------------------------------------------------------------------------- NBONDS: found 758654 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=4016.199 E(kin)=6690.833 temperature=387.812 | | Etotal =-2674.634 grad(E)=32.363 E(BOND)=2280.820 E(ANGL)=3281.767 | | E(DIHE)=2053.063 E(IMPR)=10604.732 E(VDW )=286.791 E(ELEC)=-21238.864 | | E(HARM)=0.000 E(CDIH)=5.468 E(NOE )=11.569 E(SANI)=40.021 | ------------------------------------------------------------------------------- NBONDS: found 758790 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=3841.437 E(kin)=6607.437 temperature=382.978 | | Etotal =-2766.000 grad(E)=32.110 E(BOND)=2245.331 E(ANGL)=2889.984 | | E(DIHE)=2035.715 E(IMPR)=10953.509 E(VDW )=303.487 E(ELEC)=-21247.404 | | E(HARM)=0.000 E(CDIH)=4.260 E(NOE )=7.533 E(SANI)=41.585 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=3734.511 E(kin)=6546.434 temperature=379.442 | | Etotal =-2811.922 grad(E)=31.895 E(BOND)=2230.434 E(ANGL)=3199.419 | | E(DIHE)=2038.839 E(IMPR)=10618.553 E(VDW )=327.899 E(ELEC)=-21278.277 | | E(HARM)=0.000 E(CDIH)=3.738 E(NOE )=9.375 E(SANI)=38.097 | ------------------------------------------------------------------------------- NBONDS: found 759049 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=3652.577 E(kin)=6567.307 temperature=380.652 | | Etotal =-2914.730 grad(E)=31.570 E(BOND)=2147.611 E(ANGL)=2934.427 | | E(DIHE)=2040.171 E(IMPR)=10887.885 E(VDW )=314.245 E(ELEC)=-21290.926 | | E(HARM)=0.000 E(CDIH)=2.948 E(NOE )=10.372 E(SANI)=38.536 | ------------------------------------------------------------------------------- NBONDS: found 758961 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=3575.097 E(kin)=6509.958 temperature=377.328 | | Etotal =-2934.861 grad(E)=32.353 E(BOND)=2232.078 E(ANGL)=3189.166 | | E(DIHE)=2061.704 E(IMPR)=10597.547 E(VDW )=299.292 E(ELEC)=-21368.365 | | E(HARM)=0.000 E(CDIH)=5.522 E(NOE )=11.092 E(SANI)=37.104 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=3487.810 E(kin)=6554.436 temperature=379.906 | | Etotal =-3066.626 grad(E)=31.598 E(BOND)=2198.821 E(ANGL)=2909.130 | | E(DIHE)=2052.721 E(IMPR)=10802.557 E(VDW )=318.761 E(ELEC)=-21405.689 | | E(HARM)=0.000 E(CDIH)=4.870 E(NOE )=13.553 E(SANI)=38.651 | ------------------------------------------------------------------------------- NBONDS: found 759198 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=3454.497 E(kin)=6454.984 temperature=374.141 | | Etotal =-3000.487 grad(E)=31.660 E(BOND)=2154.181 E(ANGL)=3149.124 | | E(DIHE)=2072.899 E(IMPR)=10660.479 E(VDW )=324.313 E(ELEC)=-21415.316 | | E(HARM)=0.000 E(CDIH)=4.501 E(NOE )=15.106 E(SANI)=34.226 | ------------------------------------------------------------------------------- NBONDS: found 759303 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=3410.511 E(kin)=6547.163 temperature=379.484 | | Etotal =-3136.652 grad(E)=31.707 E(BOND)=2173.335 E(ANGL)=2932.508 | | E(DIHE)=2080.097 E(IMPR)=10785.921 E(VDW )=389.406 E(ELEC)=-21553.587 | | E(HARM)=0.000 E(CDIH)=5.339 E(NOE )=12.072 E(SANI)=38.259 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 $CRITICAL set to 1.01196 (real) CNSsolve> if ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : 0.01311 -0.00790 -0.01808 ang. mom. [amu A/ps] : 55550.54940-474440.47826 249298.68902 kin. ener. [Kcal/mol] : 0.38818 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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)=8695.459 E(kin)=5939.551 temperature=344.266 | | Etotal =2755.908 grad(E)=33.420 E(BOND)=2173.335 E(ANGL)=3425.916 | | E(DIHE)=2080.097 E(IMPR)=16178.891 E(VDW )=389.406 E(ELEC)=-21553.587 | | E(HARM)=0.000 E(CDIH)=5.339 E(NOE )=12.072 E(SANI)=44.442 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=8504.715 E(kin)=6182.653 temperature=358.357 | | Etotal =2322.062 grad(E)=31.812 E(BOND)=2183.945 E(ANGL)=4755.997 | | E(DIHE)=2081.861 E(IMPR)=14359.044 E(VDW )=342.120 E(ELEC)=-21463.757 | | E(HARM)=0.000 E(CDIH)=5.865 E(NOE )=14.059 E(SANI)=42.929 | ------------------------------------------------------------------------------- NBONDS: found 759305 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=8344.270 E(kin)=6180.572 temperature=358.236 | | Etotal =2163.698 grad(E)=31.970 E(BOND)=2279.827 E(ANGL)=3210.275 | | E(DIHE)=2067.139 E(IMPR)=15793.498 E(VDW )=344.863 E(ELEC)=-21596.873 | | E(HARM)=0.000 E(CDIH)=5.057 E(NOE )=11.095 E(SANI)=48.818 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=8190.107 E(kin)=6102.058 temperature=353.685 | | Etotal =2088.049 grad(E)=31.747 E(BOND)=2077.162 E(ANGL)=4544.448 | | E(DIHE)=2059.696 E(IMPR)=14559.916 E(VDW )=329.869 E(ELEC)=-21535.406 | | E(HARM)=0.000 E(CDIH)=2.380 E(NOE )=6.720 E(SANI)=43.265 | ------------------------------------------------------------------------------- NBONDS: found 759137 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=8108.682 E(kin)=6178.008 temperature=358.087 | | Etotal =1930.674 grad(E)=30.948 E(BOND)=2092.114 E(ANGL)=3346.294 | | E(DIHE)=2040.605 E(IMPR)=15585.628 E(VDW )=336.417 E(ELEC)=-21533.658 | | E(HARM)=0.000 E(CDIH)=7.148 E(NOE )=10.462 E(SANI)=45.665 | ------------------------------------------------------------------------------- NBONDS: found 759485 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=8004.413 E(kin)=6178.384 temperature=358.109 | | Etotal =1826.029 grad(E)=31.480 E(BOND)=2132.900 E(ANGL)=4235.496 | | E(DIHE)=2040.339 E(IMPR)=14688.828 E(VDW )=242.919 E(ELEC)=-21566.710 | | E(HARM)=0.000 E(CDIH)=7.411 E(NOE )=6.347 E(SANI)=38.500 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=7910.726 E(kin)=6106.329 temperature=353.933 | | Etotal =1804.396 grad(E)=31.223 E(BOND)=2201.516 E(ANGL)=3544.173 | | E(DIHE)=2039.568 E(IMPR)=15350.454 E(VDW )=233.827 E(ELEC)=-21610.821 | | E(HARM)=0.000 E(CDIH)=1.748 E(NOE )=10.003 E(SANI)=33.929 | ------------------------------------------------------------------------------- NBONDS: found 759505 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=7876.015 E(kin)=6100.711 temperature=353.607 | | Etotal =1775.304 grad(E)=30.786 E(BOND)=2075.104 E(ANGL)=3966.585 | | E(DIHE)=2037.166 E(IMPR)=15008.939 E(VDW )=294.660 E(ELEC)=-21654.296 | | E(HARM)=0.000 E(CDIH)=3.379 E(NOE )=10.759 E(SANI)=33.009 | ------------------------------------------------------------------------------- NBONDS: found 759759 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=7845.523 E(kin)=6064.406 temperature=351.503 | | Etotal =1781.116 grad(E)=31.155 E(BOND)=2083.625 E(ANGL)=3886.328 | | E(DIHE)=2028.653 E(IMPR)=15106.632 E(VDW )=317.979 E(ELEC)=-21686.133 | | E(HARM)=0.000 E(CDIH)=6.967 E(NOE )=8.479 E(SANI)=28.587 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 $CRITICAL set to 1.00429 (real) CNSsolve> if ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : -0.01366 0.01531 0.02361 ang. mom. [amu A/ps] :-192366.78325 138010.39208 -62868.40813 kin. ener. [Kcal/mol] : 0.67689 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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)=15572.736 E(kin)=5577.802 temperature=323.299 | | Etotal =9994.934 grad(E)=33.327 E(BOND)=2083.625 E(ANGL)=4576.203 | | E(DIHE)=2028.653 E(IMPR)=22625.954 E(VDW )=317.979 E(ELEC)=-21686.133 | | E(HARM)=0.000 E(CDIH)=6.967 E(NOE )=8.479 E(SANI)=33.206 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=15309.783 E(kin)=5835.313 temperature=338.224 | | Etotal =9474.470 grad(E)=31.727 E(BOND)=2268.615 E(ANGL)=6341.207 | | E(DIHE)=2059.082 E(IMPR)=20159.686 E(VDW )=332.733 E(ELEC)=-21736.212 | | E(HARM)=0.000 E(CDIH)=3.493 E(NOE )=13.193 E(SANI)=32.674 | ------------------------------------------------------------------------------- NBONDS: found 759917 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=15104.061 E(kin)=5783.212 temperature=335.204 | | Etotal =9320.850 grad(E)=32.025 E(BOND)=2299.018 E(ANGL)=4788.772 | | E(DIHE)=2050.376 E(IMPR)=21568.998 E(VDW )=326.546 E(ELEC)=-21760.037 | | E(HARM)=0.000 E(CDIH)=6.032 E(NOE )=8.484 E(SANI)=32.660 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=14981.576 E(kin)=5796.499 temperature=335.975 | | Etotal =9185.077 grad(E)=31.308 E(BOND)=2160.804 E(ANGL)=5180.833 | | E(DIHE)=2069.048 E(IMPR)=21153.490 E(VDW )=306.177 E(ELEC)=-21736.339 | | E(HARM)=0.000 E(CDIH)=10.791 E(NOE )=8.224 E(SANI)=32.048 | ------------------------------------------------------------------------------- NBONDS: found 760134 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=14877.606 E(kin)=5740.075 temperature=332.704 | | Etotal =9137.531 grad(E)=31.399 E(BOND)=2086.599 E(ANGL)=5687.630 | | E(DIHE)=2064.030 E(IMPR)=20721.917 E(VDW )=323.575 E(ELEC)=-21799.606 | | E(HARM)=0.000 E(CDIH)=6.056 E(NOE )=13.116 E(SANI)=34.213 | ------------------------------------------------------------------------------- NBONDS: found 760436 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=14816.685 E(kin)=5626.169 temperature=326.102 | | Etotal =9190.516 grad(E)=31.392 E(BOND)=2174.839 E(ANGL)=4635.638 | | E(DIHE)=2061.523 E(IMPR)=21768.856 E(VDW )=343.124 E(ELEC)=-21844.229 | | E(HARM)=0.000 E(CDIH)=3.357 E(NOE )=10.560 E(SANI)=36.848 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=14781.332 E(kin)=5588.622 temperature=323.926 | | Etotal =9192.711 grad(E)=31.298 E(BOND)=2248.570 E(ANGL)=6120.174 | | E(DIHE)=2061.701 E(IMPR)=20253.633 E(VDW )=358.489 E(ELEC)=-21900.350 | | E(HARM)=0.000 E(CDIH)=4.110 E(NOE )=12.055 E(SANI)=34.330 | ------------------------------------------------------------------------------- NBONDS: found 761020 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=14749.592 E(kin)=5692.479 temperature=329.945 | | Etotal =9057.113 grad(E)=31.033 E(BOND)=2080.485 E(ANGL)=4533.016 | | E(DIHE)=2062.336 E(IMPR)=21944.644 E(VDW )=376.960 E(ELEC)=-21990.954 | | E(HARM)=0.000 E(CDIH)=4.128 E(NOE )=11.283 E(SANI)=35.215 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=14660.803 E(kin)=5714.924 temperature=331.246 | | Etotal =8945.879 grad(E)=31.054 E(BOND)=2087.895 E(ANGL)=5842.811 | | E(DIHE)=2055.990 E(IMPR)=20581.693 E(VDW )=352.456 E(ELEC)=-22019.430 | | E(HARM)=0.000 E(CDIH)=3.028 E(NOE )=9.643 E(SANI)=31.794 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 $CRITICAL set to 1.01922 (real) CNSsolve> if ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : -0.04082 -0.00196 -0.01051 ang. mom. [amu A/ps] :-175880.29785 45056.24387 605425.27508 kin. ener. [Kcal/mol] : 1.23160 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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)=25435.832 E(kin)=5156.114 temperature=298.857 | | Etotal =20279.718 grad(E)=33.730 E(BOND)=2087.895 E(ANGL)=6928.276 | | E(DIHE)=2055.990 E(IMPR)=30824.930 E(VDW )=352.456 E(ELEC)=-22019.430 | | E(HARM)=0.000 E(CDIH)=3.028 E(NOE )=9.643 E(SANI)=36.931 | ------------------------------------------------------------------------------- NBONDS: found 761415 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=25196.857 E(kin)=5397.833 temperature=312.867 | | Etotal =19799.024 grad(E)=31.494 E(BOND)=2363.005 E(ANGL)=8883.804 | | E(DIHE)=2064.733 E(IMPR)=28061.831 E(VDW )=385.779 E(ELEC)=-22012.737 | | E(HARM)=0.000 E(CDIH)=1.863 E(NOE )=13.748 E(SANI)=36.997 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=25042.059 E(kin)=5310.623 temperature=307.812 | | Etotal =19731.436 grad(E)=32.012 E(BOND)=2447.289 E(ANGL)=7819.568 | | E(DIHE)=2054.261 E(IMPR)=29072.145 E(VDW )=364.716 E(ELEC)=-22080.369 | | E(HARM)=0.000 E(CDIH)=3.372 E(NOE )=8.804 E(SANI)=41.650 | ------------------------------------------------------------------------------- NBONDS: found 761299 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=24922.645 E(kin)=5312.289 temperature=307.909 | | Etotal =19610.356 grad(E)=31.352 E(BOND)=2253.275 E(ANGL)=7216.376 | | E(DIHE)=2052.061 E(IMPR)=29769.686 E(VDW )=371.750 E(ELEC)=-22110.543 | | E(HARM)=0.000 E(CDIH)=4.007 E(NOE )=11.517 E(SANI)=42.228 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=24835.759 E(kin)=5264.282 temperature=305.126 | | Etotal =19571.477 grad(E)=31.335 E(BOND)=2220.663 E(ANGL)=8628.095 | | E(DIHE)=2042.919 E(IMPR)=28353.101 E(VDW )=396.933 E(ELEC)=-22123.540 | | E(HARM)=0.000 E(CDIH)=3.193 E(NOE )=10.546 E(SANI)=39.567 | ------------------------------------------------------------------------------- NBONDS: found 761553 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=24752.948 E(kin)=5276.142 temperature=305.814 | | Etotal =19476.806 grad(E)=31.644 E(BOND)=2321.620 E(ANGL)=7274.902 | | E(DIHE)=2036.540 E(IMPR)=29615.925 E(VDW )=367.313 E(ELEC)=-22188.216 | | E(HARM)=0.000 E(CDIH)=2.328 E(NOE )=7.930 E(SANI)=38.464 | ------------------------------------------------------------------------------- NBONDS: found 761734 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=24668.041 E(kin)=5275.166 temperature=305.757 | | Etotal =19392.875 grad(E)=30.807 E(BOND)=2432.807 E(ANGL)=7905.611 | | E(DIHE)=2028.754 E(IMPR)=28811.733 E(VDW )=349.665 E(ELEC)=-22186.278 | | E(HARM)=0.000 E(CDIH)=2.550 E(NOE )=10.539 E(SANI)=37.493 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=24634.285 E(kin)=5163.664 temperature=299.294 | | Etotal =19470.621 grad(E)=30.983 E(BOND)=2202.736 E(ANGL)=8338.815 | | E(DIHE)=2035.659 E(IMPR)=28752.622 E(VDW )=384.961 E(ELEC)=-22292.796 | | E(HARM)=0.000 E(CDIH)=4.915 E(NOE )=5.267 E(SANI)=38.442 | ------------------------------------------------------------------------------- NBONDS: found 762091 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=24607.008 E(kin)=5190.482 temperature=300.849 | | Etotal =19416.526 grad(E)=31.136 E(BOND)=2233.980 E(ANGL)=7274.080 | | E(DIHE)=2029.200 E(IMPR)=29724.422 E(VDW )=429.184 E(ELEC)=-22328.214 | | E(HARM)=0.000 E(CDIH)=5.798 E(NOE )=12.276 E(SANI)=35.802 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 $CRITICAL set to 1.00283 (real) CNSsolve> if ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : 0.00641 0.01544 0.01192 ang. mom. [amu A/ps] : 457082.27860-101496.74970 160981.61308 kin. ener. [Kcal/mol] : 0.29173 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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)=40342.922 E(kin)=4746.703 temperature=275.127 | | Etotal =35596.219 grad(E)=35.998 E(BOND)=2233.980 E(ANGL)=8644.057 | | E(DIHE)=2029.200 E(IMPR)=44528.352 E(VDW )=429.184 E(ELEC)=-22328.214 | | E(HARM)=0.000 E(CDIH)=5.798 E(NOE )=12.276 E(SANI)=41.587 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=39882.803 E(kin)=5284.405 temperature=306.293 | | Etotal =34598.398 grad(E)=31.442 E(BOND)=2636.736 E(ANGL)=14459.480 | | E(DIHE)=2052.413 E(IMPR)=37345.330 E(VDW )=357.999 E(ELEC)=-22306.563 | | E(HARM)=0.000 E(CDIH)=5.720 E(NOE )=6.735 E(SANI)=40.548 | ------------------------------------------------------------------------------- NBONDS: found 762477 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=39501.344 E(kin)=5284.238 temperature=306.283 | | Etotal =34217.106 grad(E)=31.933 E(BOND)=2394.125 E(ANGL)=15465.653 | | E(DIHE)=2058.729 E(IMPR)=36132.992 E(VDW )=411.400 E(ELEC)=-22299.647 | | E(HARM)=0.000 E(CDIH)=4.349 E(NOE )=8.280 E(SANI)=41.227 | ------------------------------------------------------------------------------- NBONDS: found 762531 intra-atom interactions NBONDS: found 762583 intra-atom interactions NBONDS: found 762612 intra-atom interactions NBONDS: found 762771 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=38078.888 E(kin)=7260.762 temperature=420.846 | | Etotal =30818.126 grad(E)=38.136 E(BOND)=3327.525 E(ANGL)=12956.560 | | E(DIHE)=2092.924 E(IMPR)=34198.538 E(VDW )=617.176 E(ELEC)=-22445.830 | | E(HARM)=0.000 E(CDIH)=7.846 E(NOE )=21.097 E(SANI)=42.291 | ------------------------------------------------------------------------------- NBONDS: found 762861 intra-atom interactions NBONDS: found 762853 intra-atom interactions NBONDS: found 762930 intra-atom interactions NBONDS: found 763077 intra-atom interactions NBONDS: found 763163 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=33934.510 E(kin)=9492.284 temperature=550.188 | | Etotal =24442.226 grad(E)=46.374 E(BOND)=3790.945 E(ANGL)=15086.441 | | E(DIHE)=2147.250 E(IMPR)=25254.735 E(VDW )=652.812 E(ELEC)=-22553.381 | | E(HARM)=0.000 E(CDIH)=5.048 E(NOE )=14.025 E(SANI)=44.350 | ------------------------------------------------------------------------------- NBONDS: found 763129 intra-atom interactions NBONDS: found 763138 intra-atom interactions NBONDS: found 763196 intra-atom interactions NBONDS: found 763242 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=28249.201 E(kin)=10023.695 temperature=580.990 | | Etotal =18225.505 grad(E)=53.720 E(BOND)=4110.713 E(ANGL)=13206.141 | | E(DIHE)=2175.695 E(IMPR)=20894.359 E(VDW )=596.424 E(ELEC)=-22839.326 | | E(HARM)=0.000 E(CDIH)=3.568 E(NOE )=32.819 E(SANI)=45.112 | ------------------------------------------------------------------------------- NBONDS: found 763469 intra-atom interactions NBONDS: found 763472 intra-atom interactions NBONDS: found 763502 intra-atom interactions NBONDS: found 763632 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=22552.278 E(kin)=10740.111 temperature=622.514 | | Etotal =11812.168 grad(E)=54.090 E(BOND)=4422.913 E(ANGL)=11490.462 | | E(DIHE)=2199.220 E(IMPR)=16117.817 E(VDW )=579.984 E(ELEC)=-23060.306 | | E(HARM)=0.000 E(CDIH)=6.315 E(NOE )=13.086 E(SANI)=42.677 | ------------------------------------------------------------------------------- NBONDS: found 763701 intra-atom interactions NBONDS: found 763640 intra-atom interactions NBONDS: found 763683 intra-atom interactions NBONDS: found 763819 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=15874.081 E(kin)=11941.317 temperature=692.138 | | Etotal =3932.763 grad(E)=54.182 E(BOND)=3731.968 E(ANGL)=11120.282 | | E(DIHE)=2211.067 E(IMPR)=9444.498 E(VDW )=638.991 E(ELEC)=-23279.960 | | E(HARM)=0.000 E(CDIH)=1.649 E(NOE )=21.855 E(SANI)=42.414 | ------------------------------------------------------------------------------- NBONDS: found 763898 intra-atom interactions NBONDS: found 763913 intra-atom interactions NBONDS: found 763995 intra-atom interactions NBONDS: found 764145 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=9392.892 E(kin)=10276.070 temperature=595.618 | | Etotal =-883.179 grad(E)=54.508 E(BOND)=3732.807 E(ANGL)=8185.977 | | E(DIHE)=2183.170 E(IMPR)=7888.542 E(VDW )=584.303 E(ELEC)=-23522.029 | | E(HARM)=0.000 E(CDIH)=2.839 E(NOE )=16.161 E(SANI)=45.051 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CNSsolve> CNSsolve> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 2.16588 (real) CNSsolve> if ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : 0.00806 0.01024 0.00490 ang. mom. [amu A/ps] :-379448.39925 184249.39537 173401.52214 kin. ener. [Kcal/mol] : 0.13404 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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)=8916.186 E(kin)=4284.625 temperature=248.344 | | Etotal =4631.560 grad(E)=61.223 E(BOND)=3732.807 E(ANGL)=9800.963 | | E(DIHE)=2183.170 E(IMPR)=11781.015 E(VDW )=584.303 E(ELEC)=-23522.029 | | E(HARM)=0.000 E(CDIH)=2.839 E(NOE )=16.161 E(SANI)=52.331 | ------------------------------------------------------------------------------- NBONDS: found 764139 intra-atom interactions NBONDS: found 764154 intra-atom interactions NBONDS: found 764187 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=5132.067 E(kin)=8021.000 temperature=464.910 | | Etotal =-2888.933 grad(E)=50.013 E(BOND)=3038.075 E(ANGL)=7780.133 | | E(DIHE)=2201.947 E(IMPR)=6802.503 E(VDW )=624.641 E(ELEC)=-23416.679 | | E(HARM)=0.000 E(CDIH)=3.126 E(NOE )=29.481 E(SANI)=47.840 | ------------------------------------------------------------------------------- NBONDS: found 764231 intra-atom interactions NBONDS: found 764238 intra-atom interactions NBONDS: found 764222 intra-atom interactions NBONDS: found 764343 intra-atom interactions NBONDS: found 764431 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=363.941 E(kin)=9305.929 temperature=539.387 | | Etotal =-8941.988 grad(E)=53.027 E(BOND)=3544.784 E(ANGL)=5883.995 | | E(DIHE)=2194.280 E(IMPR)=2140.088 E(VDW )=596.441 E(ELEC)=-23368.188 | | E(HARM)=0.000 E(CDIH)=3.423 E(NOE )=17.043 E(SANI)=46.145 | ------------------------------------------------------------------------------- NBONDS: found 764501 intra-atom interactions NBONDS: found 764621 intra-atom interactions NBONDS: found 764605 intra-atom interactions NBONDS: found 764667 intra-atom interactions NBONDS: found 764712 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-4181.421 E(kin)=7981.774 temperature=462.637 | | Etotal =-12163.195 grad(E)=52.496 E(BOND)=3532.470 E(ANGL)=4280.019 | | E(DIHE)=2179.203 E(IMPR)=650.432 E(VDW )=664.528 E(ELEC)=-23557.460 | | E(HARM)=0.000 E(CDIH)=6.869 E(NOE )=31.470 E(SANI)=49.273 | ------------------------------------------------------------------------------- NBONDS: found 764764 intra-atom interactions NBONDS: found 764820 intra-atom interactions NBONDS: found 764738 intra-atom interactions NBONDS: found 764829 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7312.416 E(kin)=6850.289 temperature=397.054 | | Etotal =-14162.705 grad(E)=46.434 E(BOND)=2749.156 E(ANGL)=3499.490 | | E(DIHE)=2152.407 E(IMPR)=458.165 E(VDW )=564.571 E(ELEC)=-23649.122 | | E(HARM)=0.000 E(CDIH)=2.707 E(NOE )=12.114 E(SANI)=47.806 | ------------------------------------------------------------------------------- NBONDS: found 764934 intra-atom interactions NBONDS: found 765033 intra-atom interactions NBONDS: found 765174 intra-atom interactions NBONDS: found 765292 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-9376.250 E(kin)=5777.189 temperature=334.855 | | Etotal =-15153.439 grad(E)=44.373 E(BOND)=2626.959 E(ANGL)=2892.537 | | E(DIHE)=2142.264 E(IMPR)=463.255 E(VDW )=550.464 E(ELEC)=-23888.347 | | E(HARM)=0.000 E(CDIH)=3.394 E(NOE )=6.992 E(SANI)=49.044 | ------------------------------------------------------------------------------- NBONDS: found 765262 intra-atom interactions NBONDS: found 765547 intra-atom interactions NBONDS: found 765775 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-10672.307 E(kin)=5195.118 temperature=301.118 | | Etotal =-15867.426 grad(E)=42.754 E(BOND)=2299.033 E(ANGL)=2653.520 | | E(DIHE)=2098.984 E(IMPR)=459.597 E(VDW )=598.650 E(ELEC)=-24037.631 | | E(HARM)=0.000 E(CDIH)=2.569 E(NOE )=8.135 E(SANI)=49.717 | ------------------------------------------------------------------------------- NBONDS: found 765940 intra-atom interactions NBONDS: found 765978 intra-atom interactions NBONDS: found 766248 intra-atom interactions NBONDS: found 766428 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-11502.124 E(kin)=5239.045 temperature=303.664 | | Etotal =-16741.169 grad(E)=39.707 E(BOND)=2099.752 E(ANGL)=2229.450 | | E(DIHE)=2076.830 E(IMPR)=390.557 E(VDW )=645.432 E(ELEC)=-24246.044 | | E(HARM)=0.000 E(CDIH)=1.698 E(NOE )=7.867 E(SANI)=53.289 | ------------------------------------------------------------------------------- NBONDS: found 766470 intra-atom interactions NBONDS: found 766776 intra-atom interactions NBONDS: found 767009 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-12063.263 E(kin)=4401.339 temperature=255.109 | | Etotal =-16464.602 grad(E)=39.852 E(BOND)=2003.419 E(ANGL)=2694.836 | | E(DIHE)=2057.817 E(IMPR)=430.279 E(VDW )=716.566 E(ELEC)=-24431.161 | | E(HARM)=0.000 E(CDIH)=2.251 E(NOE )=16.694 E(SANI)=44.697 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 $CRITICAL set to 1.02044 (real) CNSsolve> if ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : 0.00058 0.00610 -0.00374 ang. mom. [amu A/ps] : -35984.24902-164188.32959 61250.09547 kin. ener. [Kcal/mol] : 0.03569 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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)=-12059.436 E(kin)=3824.065 temperature=221.649 | | Etotal =-15883.501 grad(E)=44.363 E(BOND)=2003.419 E(ANGL)=3217.710 | | E(DIHE)=2057.817 E(IMPR)=481.283 E(VDW )=716.566 E(ELEC)=-24431.161 | | E(HARM)=0.000 E(CDIH)=2.251 E(NOE )=16.694 E(SANI)=51.919 | ------------------------------------------------------------------------------- NBONDS: found 766907 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-12988.444 E(kin)=4417.484 temperature=256.045 | | Etotal =-17405.928 grad(E)=36.697 E(BOND)=1791.783 E(ANGL)=1771.636 | | E(DIHE)=2055.744 E(IMPR)=346.703 E(VDW )=810.041 E(ELEC)=-24246.667 | | E(HARM)=0.000 E(CDIH)=2.141 E(NOE )=8.768 E(SANI)=53.922 | ------------------------------------------------------------------------------- NBONDS: found 766886 intra-atom interactions NBONDS: found 766807 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-13238.454 E(kin)=4101.612 temperature=237.736 | | Etotal =-17340.065 grad(E)=34.512 E(BOND)=1671.133 E(ANGL)=1736.086 | | E(DIHE)=2062.187 E(IMPR)=290.681 E(VDW )=874.223 E(ELEC)=-24038.762 | | E(HARM)=0.000 E(CDIH)=2.714 E(NOE )=10.937 E(SANI)=50.734 | ------------------------------------------------------------------------------- NBONDS: found 767123 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-13350.778 E(kin)=4169.855 temperature=241.692 | | Etotal =-17520.633 grad(E)=34.378 E(BOND)=1816.798 E(ANGL)=1488.860 | | E(DIHE)=2054.495 E(IMPR)=329.803 E(VDW )=790.627 E(ELEC)=-24063.186 | | E(HARM)=0.000 E(CDIH)=2.441 E(NOE )=7.428 E(SANI)=52.102 | ------------------------------------------------------------------------------- NBONDS: found 767126 intra-atom interactions NBONDS: found 767048 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13426.962 E(kin)=3629.456 temperature=210.369 | | Etotal =-17056.418 grad(E)=37.213 E(BOND)=1612.778 E(ANGL)=2089.313 | | E(DIHE)=2052.443 E(IMPR)=350.891 E(VDW )=735.964 E(ELEC)=-23956.372 | | E(HARM)=0.000 E(CDIH)=1.705 E(NOE )=6.710 E(SANI)=50.151 | ------------------------------------------------------------------------------- NBONDS: found 767311 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-13486.010 E(kin)=3847.630 temperature=223.015 | | Etotal =-17333.640 grad(E)=34.878 E(BOND)=1870.845 E(ANGL)=1706.575 | | E(DIHE)=2047.573 E(IMPR)=290.268 E(VDW )=724.411 E(ELEC)=-24033.679 | | E(HARM)=0.000 E(CDIH)=1.981 E(NOE )=9.963 E(SANI)=48.423 | ------------------------------------------------------------------------------- NBONDS: found 767425 intra-atom interactions NBONDS: found 767768 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-13570.604 E(kin)=4177.396 temperature=242.129 | | Etotal =-17748.000 grad(E)=32.843 E(BOND)=1549.540 E(ANGL)=1652.751 | | E(DIHE)=2046.009 E(IMPR)=290.955 E(VDW )=732.878 E(ELEC)=-24076.486 | | E(HARM)=0.000 E(CDIH)=1.454 E(NOE )=6.327 E(SANI)=48.573 | ------------------------------------------------------------------------------- NBONDS: found 768289 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-13651.882 E(kin)=3671.503 temperature=212.806 | | Etotal =-17323.385 grad(E)=35.954 E(BOND)=1948.829 E(ANGL)=1727.228 | | E(DIHE)=2040.821 E(IMPR)=325.433 E(VDW )=737.346 E(ELEC)=-24155.321 | | E(HARM)=0.000 E(CDIH)=2.196 E(NOE )=4.981 E(SANI)=45.101 | ------------------------------------------------------------------------------- NBONDS: found 768622 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-13761.905 E(kin)=4198.487 temperature=243.351 | | Etotal =-17960.392 grad(E)=33.123 E(BOND)=1615.729 E(ANGL)=1486.327 | | E(DIHE)=2038.458 E(IMPR)=307.614 E(VDW )=765.477 E(ELEC)=-24229.256 | | E(HARM)=0.000 E(CDIH)=1.529 E(NOE )=4.785 E(SANI)=48.944 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 $CRITICAL set to 1.08156 (real) CNSsolve> if ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : 0.00319 -0.01766 0.00605 ang. mom. [amu A/ps] :-119345.98149 -63259.12163 -81572.33206 kin. ener. [Kcal/mol] : 0.24814 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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)=-14295.388 E(kin)=3489.538 temperature=202.259 | | Etotal =-17784.926 grad(E)=35.024 E(BOND)=1615.729 E(ANGL)=1653.884 | | E(DIHE)=2038.458 E(IMPR)=307.614 E(VDW )=765.477 E(ELEC)=-24229.256 | | E(HARM)=0.000 E(CDIH)=1.529 E(NOE )=4.785 E(SANI)=56.853 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-14612.163 E(kin)=3445.440 temperature=199.703 | | Etotal =-18057.603 grad(E)=32.703 E(BOND)=1574.259 E(ANGL)=1317.995 | | E(DIHE)=2038.445 E(IMPR)=302.770 E(VDW )=820.810 E(ELEC)=-24174.971 | | E(HARM)=0.000 E(CDIH)=2.725 E(NOE )=6.351 E(SANI)=54.014 | ------------------------------------------------------------------------------- NBONDS: found 769310 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-14638.790 E(kin)=3566.916 temperature=206.744 | | Etotal =-18205.707 grad(E)=30.839 E(BOND)=1328.186 E(ANGL)=1311.110 | | E(DIHE)=2040.161 E(IMPR)=275.990 E(VDW )=837.339 E(ELEC)=-24057.865 | | E(HARM)=0.000 E(CDIH)=3.155 E(NOE )=4.341 E(SANI)=51.878 | ------------------------------------------------------------------------------- NBONDS: found 769907 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-14612.217 E(kin)=3501.118 temperature=202.930 | | Etotal =-18113.335 grad(E)=30.873 E(BOND)=1468.921 E(ANGL)=1246.389 | | E(DIHE)=2036.761 E(IMPR)=262.231 E(VDW )=804.482 E(ELEC)=-23996.927 | | E(HARM)=0.000 E(CDIH)=2.276 E(NOE )=6.416 E(SANI)=56.117 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14608.271 E(kin)=3452.907 temperature=200.136 | | Etotal =-18061.178 grad(E)=31.701 E(BOND)=1391.706 E(ANGL)=1340.631 | | E(DIHE)=2037.309 E(IMPR)=272.851 E(VDW )=775.903 E(ELEC)=-23946.432 | | E(HARM)=0.000 E(CDIH)=2.192 E(NOE )=7.332 E(SANI)=57.331 | ------------------------------------------------------------------------------- NBONDS: found 770279 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-14623.694 E(kin)=3426.945 temperature=198.631 | | Etotal =-18050.638 grad(E)=31.723 E(BOND)=1536.723 E(ANGL)=1214.488 | | E(DIHE)=2041.663 E(IMPR)=297.429 E(VDW )=826.334 E(ELEC)=-24035.995 | | E(HARM)=0.000 E(CDIH)=5.103 E(NOE )=6.162 E(SANI)=57.455 | ------------------------------------------------------------------------------- NBONDS: found 770905 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-14641.988 E(kin)=3449.597 temperature=199.944 | | Etotal =-18091.585 grad(E)=32.275 E(BOND)=1437.439 E(ANGL)=1321.416 | | E(DIHE)=2033.594 E(IMPR)=307.924 E(VDW )=818.435 E(ELEC)=-24076.384 | | E(HARM)=0.000 E(CDIH)=2.403 E(NOE )=7.562 E(SANI)=56.026 | ------------------------------------------------------------------------------- NBONDS: found 771555 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-14702.627 E(kin)=3404.710 temperature=197.343 | | Etotal =-18107.338 grad(E)=31.942 E(BOND)=1605.397 E(ANGL)=1262.782 | | E(DIHE)=2025.930 E(IMPR)=288.607 E(VDW )=792.002 E(ELEC)=-24144.931 | | E(HARM)=0.000 E(CDIH)=1.486 E(NOE )=8.281 E(SANI)=53.108 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-14764.510 E(kin)=3701.855 temperature=214.566 | | Etotal =-18466.365 grad(E)=30.588 E(BOND)=1385.032 E(ANGL)=1188.579 | | E(DIHE)=2029.045 E(IMPR)=269.777 E(VDW )=800.134 E(ELEC)=-24206.576 | | E(HARM)=0.000 E(CDIH)=2.484 E(NOE )=8.334 E(SANI)=56.826 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 $CRITICAL set to 1.07283 (real) CNSsolve> if ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : -0.00270 0.00967 -0.01205 ang. mom. [amu A/ps] :-195146.46757 126407.12453 68098.33220 kin. ener. [Kcal/mol] : 0.17024 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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)=-15452.953 E(kin)=3004.229 temperature=174.130 | | Etotal =-18457.182 grad(E)=30.592 E(BOND)=1385.032 E(ANGL)=1188.579 | | E(DIHE)=2029.045 E(IMPR)=269.777 E(VDW )=800.134 E(ELEC)=-24206.576 | | E(HARM)=0.000 E(CDIH)=2.484 E(NOE )=8.334 E(SANI)=66.009 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-15574.588 E(kin)=2985.905 temperature=173.068 | | Etotal =-18560.493 grad(E)=28.414 E(BOND)=1378.037 E(ANGL)=1033.292 | | E(DIHE)=2032.924 E(IMPR)=245.883 E(VDW )=799.612 E(ELEC)=-24120.584 | | E(HARM)=0.000 E(CDIH)=1.840 E(NOE )=6.726 E(SANI)=61.778 | ------------------------------------------------------------------------------- NBONDS: found 772548 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-15568.272 E(kin)=3035.526 temperature=175.944 | | Etotal =-18603.798 grad(E)=28.635 E(BOND)=1247.106 E(ANGL)=1037.282 | | E(DIHE)=2033.702 E(IMPR)=252.965 E(VDW )=805.846 E(ELEC)=-24049.288 | | E(HARM)=0.000 E(CDIH)=1.700 E(NOE )=6.037 E(SANI)=60.851 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-15568.471 E(kin)=3080.006 temperature=178.522 | | Etotal =-18648.477 grad(E)=27.653 E(BOND)=1344.483 E(ANGL)=945.969 | | E(DIHE)=2032.056 E(IMPR)=241.349 E(VDW )=776.625 E(ELEC)=-24055.496 | | E(HARM)=0.000 E(CDIH)=3.476 E(NOE )=4.488 E(SANI)=58.573 | ------------------------------------------------------------------------------- NBONDS: found 772850 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-15579.620 E(kin)=3040.412 temperature=176.227 | | Etotal =-18620.032 grad(E)=28.317 E(BOND)=1254.958 E(ANGL)=1035.443 | | E(DIHE)=2030.983 E(IMPR)=233.186 E(VDW )=772.722 E(ELEC)=-24016.098 | | E(HARM)=0.000 E(CDIH)=1.844 E(NOE )=4.744 E(SANI)=62.184 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-15602.443 E(kin)=3034.568 temperature=175.889 | | Etotal =-18637.011 grad(E)=27.938 E(BOND)=1312.941 E(ANGL)=1008.022 | | E(DIHE)=2032.778 E(IMPR)=234.556 E(VDW )=812.451 E(ELEC)=-24107.612 | | E(HARM)=0.000 E(CDIH)=2.263 E(NOE )=5.799 E(SANI)=61.791 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-15617.920 E(kin)=3087.313 temperature=178.946 | | Etotal =-18705.233 grad(E)=28.040 E(BOND)=1264.934 E(ANGL)=1010.359 | | E(DIHE)=2036.919 E(IMPR)=247.012 E(VDW )=811.321 E(ELEC)=-24145.241 | | E(HARM)=0.000 E(CDIH)=4.047 E(NOE )=4.835 E(SANI)=60.582 | ------------------------------------------------------------------------------- NBONDS: found 773786 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-15656.472 E(kin)=3041.450 temperature=176.287 | | Etotal =-18697.922 grad(E)=28.593 E(BOND)=1345.013 E(ANGL)=1018.152 | | E(DIHE)=2031.309 E(IMPR)=247.004 E(VDW )=806.581 E(ELEC)=-24214.139 | | E(HARM)=0.000 E(CDIH)=3.492 E(NOE )=4.286 E(SANI)=60.379 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-15717.843 E(kin)=3101.220 temperature=179.752 | | Etotal =-18819.062 grad(E)=27.956 E(BOND)=1272.552 E(ANGL)=1021.183 | | E(DIHE)=2028.112 E(IMPR)=214.523 E(VDW )=809.027 E(ELEC)=-24233.757 | | E(HARM)=0.000 E(CDIH)=2.623 E(NOE )=3.420 E(SANI)=63.255 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 $CRITICAL set to 1.02715 (real) CNSsolve> if ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : -0.00935 -0.01956 0.00092 ang. mom. [amu A/ps] : 82318.67716 -68708.07368 251411.64385 kin. ener. [Kcal/mol] : 0.32582 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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)=-16184.382 E(kin)=2624.459 temperature=152.118 | | Etotal =-18808.841 grad(E)=27.961 E(BOND)=1272.552 E(ANGL)=1021.183 | | E(DIHE)=2028.112 E(IMPR)=214.523 E(VDW )=809.027 E(ELEC)=-24233.757 | | E(HARM)=0.000 E(CDIH)=2.623 E(NOE )=3.420 E(SANI)=73.476 | ------------------------------------------------------------------------------- NBONDS: found 774449 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-16318.446 E(kin)=2649.911 temperature=153.593 | | Etotal =-18968.356 grad(E)=26.309 E(BOND)=1239.011 E(ANGL)=914.095 | | E(DIHE)=2032.735 E(IMPR)=216.367 E(VDW )=806.187 E(ELEC)=-24248.618 | | E(HARM)=0.000 E(CDIH)=3.253 E(NOE )=3.238 E(SANI)=65.375 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-16387.862 E(kin)=2648.545 temperature=153.514 | | Etotal =-19036.407 grad(E)=26.362 E(BOND)=1163.056 E(ANGL)=905.514 | | E(DIHE)=2032.877 E(IMPR)=224.412 E(VDW )=809.998 E(ELEC)=-24243.933 | | E(HARM)=0.000 E(CDIH)=2.340 E(NOE )=2.200 E(SANI)=67.128 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-16433.207 E(kin)=2666.456 temperature=154.552 | | Etotal =-19099.663 grad(E)=25.338 E(BOND)=1199.544 E(ANGL)=853.534 | | E(DIHE)=2029.501 E(IMPR)=206.851 E(VDW )=823.250 E(ELEC)=-24288.723 | | E(HARM)=0.000 E(CDIH)=3.160 E(NOE )=5.112 E(SANI)=68.109 | ------------------------------------------------------------------------------- NBONDS: found 774573 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-16464.205 E(kin)=2625.630 temperature=152.186 | | Etotal =-19089.834 grad(E)=25.835 E(BOND)=1140.044 E(ANGL)=918.247 | | E(DIHE)=2029.874 E(IMPR)=197.222 E(VDW )=816.445 E(ELEC)=-24266.078 | | E(HARM)=0.000 E(CDIH)=2.703 E(NOE )=2.988 E(SANI)=68.719 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-16498.891 E(kin)=2638.730 temperature=152.945 | | Etotal =-19137.621 grad(E)=25.483 E(BOND)=1219.697 E(ANGL)=842.155 | | E(DIHE)=2032.866 E(IMPR)=201.340 E(VDW )=823.213 E(ELEC)=-24328.811 | | E(HARM)=0.000 E(CDIH)=2.955 E(NOE )=2.587 E(SANI)=66.377 | ------------------------------------------------------------------------------- NBONDS: found 775141 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-16540.300 E(kin)=2667.454 temperature=154.610 | | Etotal =-19207.753 grad(E)=25.520 E(BOND)=1135.615 E(ANGL)=859.477 | | E(DIHE)=2032.703 E(IMPR)=220.991 E(VDW )=833.782 E(ELEC)=-24360.383 | | E(HARM)=0.000 E(CDIH)=1.954 E(NOE )=3.716 E(SANI)=64.392 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-16581.529 E(kin)=2601.191 temperature=150.769 | | Etotal =-19182.720 grad(E)=26.054 E(BOND)=1241.971 E(ANGL)=854.373 | | E(DIHE)=2035.273 E(IMPR)=219.065 E(VDW )=848.540 E(ELEC)=-24448.504 | | E(HARM)=0.000 E(CDIH)=2.312 E(NOE )=5.024 E(SANI)=59.227 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-16630.617 E(kin)=2594.692 temperature=150.393 | | Etotal =-19225.308 grad(E)=26.036 E(BOND)=1197.563 E(ANGL)=889.305 | | E(DIHE)=2031.895 E(IMPR)=214.175 E(VDW )=856.337 E(ELEC)=-24489.060 | | E(HARM)=0.000 E(CDIH)=3.221 E(NOE )=6.129 E(SANI)=65.127 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 $CRITICAL set to 1.00262 (real) CNSsolve> if ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : 0.01046 -0.00966 -0.00999 ang. mom. [amu A/ps] : 170655.77221-279203.39493 144555.47441 kin. ener. [Kcal/mol] : 0.20924 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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)=-17019.084 E(kin)=2195.701 temperature=127.266 | | Etotal =-19214.785 grad(E)=26.042 E(BOND)=1197.563 E(ANGL)=889.305 | | E(DIHE)=2031.895 E(IMPR)=214.175 E(VDW )=856.337 E(ELEC)=-24489.060 | | E(HARM)=0.000 E(CDIH)=3.221 E(NOE )=6.129 E(SANI)=75.650 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-17168.668 E(kin)=2254.302 temperature=130.663 | | Etotal =-19422.970 grad(E)=23.922 E(BOND)=1153.377 E(ANGL)=771.177 | | E(DIHE)=2032.418 E(IMPR)=193.940 E(VDW )=840.113 E(ELEC)=-24491.857 | | E(HARM)=0.000 E(CDIH)=1.808 E(NOE )=4.179 E(SANI)=71.875 | ------------------------------------------------------------------------------- NBONDS: found 775826 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-17265.706 E(kin)=2246.381 temperature=130.204 | | Etotal =-19512.087 grad(E)=23.998 E(BOND)=1078.383 E(ANGL)=786.034 | | E(DIHE)=2029.814 E(IMPR)=184.889 E(VDW )=804.113 E(ELEC)=-24476.041 | | E(HARM)=0.000 E(CDIH)=2.449 E(NOE )=4.987 E(SANI)=73.284 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-17342.923 E(kin)=2248.089 temperature=130.303 | | Etotal =-19591.012 grad(E)=23.212 E(BOND)=1110.699 E(ANGL)=735.618 | | E(DIHE)=2024.748 E(IMPR)=182.325 E(VDW )=815.742 E(ELEC)=-24540.463 | | E(HARM)=0.000 E(CDIH)=2.897 E(NOE )=3.367 E(SANI)=74.056 | ------------------------------------------------------------------------------- NBONDS: found 776445 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-17400.579 E(kin)=2218.719 temperature=128.601 | | Etotal =-19619.298 grad(E)=23.477 E(BOND)=1073.479 E(ANGL)=782.587 | | E(DIHE)=2018.578 E(IMPR)=184.604 E(VDW )=831.125 E(ELEC)=-24589.881 | | E(HARM)=0.000 E(CDIH)=2.211 E(NOE )=4.297 E(SANI)=73.703 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-17462.489 E(kin)=2230.555 temperature=129.287 | | Etotal =-19693.043 grad(E)=23.025 E(BOND)=1075.191 E(ANGL)=754.726 | | E(DIHE)=2011.545 E(IMPR)=188.053 E(VDW )=834.548 E(ELEC)=-24640.496 | | E(HARM)=0.000 E(CDIH)=2.893 E(NOE )=6.614 E(SANI)=73.883 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-17508.445 E(kin)=2203.618 temperature=127.725 | | Etotal =-19712.064 grad(E)=23.427 E(BOND)=1077.672 E(ANGL)=746.158 | | E(DIHE)=2013.852 E(IMPR)=184.252 E(VDW )=823.153 E(ELEC)=-24637.862 | | E(HARM)=0.000 E(CDIH)=3.665 E(NOE )=3.152 E(SANI)=73.894 | ------------------------------------------------------------------------------- NBONDS: found 777568 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-17527.309 E(kin)=2179.705 temperature=126.339 | | Etotal =-19707.014 grad(E)=23.290 E(BOND)=1060.364 E(ANGL)=750.555 | | E(DIHE)=2014.670 E(IMPR)=194.322 E(VDW )=855.765 E(ELEC)=-24663.129 | | E(HARM)=0.000 E(CDIH)=2.738 E(NOE )=5.281 E(SANI)=72.419 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-17568.022 E(kin)=2140.768 temperature=124.082 | | Etotal =-19708.789 grad(E)=23.911 E(BOND)=1097.269 E(ANGL)=779.595 | | E(DIHE)=2012.721 E(IMPR)=182.441 E(VDW )=855.889 E(ELEC)=-24725.678 | | E(HARM)=0.000 E(CDIH)=3.841 E(NOE )=4.378 E(SANI)=80.754 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 $CRITICAL set to 0.992659 (real) CNSsolve> if ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : -0.00419 0.01520 0.00012 ang. mom. [amu A/ps] : -34312.48574 277704.19094 -95632.56730 kin. ener. [Kcal/mol] : 0.17201 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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)=-17962.571 E(kin)=1733.170 temperature=100.457 | | Etotal =-19695.741 grad(E)=23.920 E(BOND)=1097.269 E(ANGL)=779.595 | | E(DIHE)=2012.721 E(IMPR)=182.441 E(VDW )=855.889 E(ELEC)=-24725.678 | | E(HARM)=0.000 E(CDIH)=3.841 E(NOE )=4.378 E(SANI)=93.803 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-18099.289 E(kin)=1836.361 temperature=106.439 | | Etotal =-19935.651 grad(E)=21.543 E(BOND)=996.312 E(ANGL)=688.826 | | E(DIHE)=2010.533 E(IMPR)=175.481 E(VDW )=862.025 E(ELEC)=-24759.844 | | E(HARM)=0.000 E(CDIH)=3.280 E(NOE )=4.764 E(SANI)=82.972 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-18210.547 E(kin)=1816.709 temperature=105.299 | | Etotal =-20027.256 grad(E)=21.639 E(BOND)=1007.167 E(ANGL)=707.224 | | E(DIHE)=2007.181 E(IMPR)=171.009 E(VDW )=838.616 E(ELEC)=-24847.293 | | E(HARM)=0.000 E(CDIH)=2.818 E(NOE )=3.715 E(SANI)=82.307 | ------------------------------------------------------------------------------- NBONDS: found 778668 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-18298.515 E(kin)=1814.111 temperature=105.149 | | Etotal =-20112.626 grad(E)=20.663 E(BOND)=973.090 E(ANGL)=659.781 | | E(DIHE)=2003.143 E(IMPR)=164.915 E(VDW )=880.481 E(ELEC)=-24883.142 | | E(HARM)=0.000 E(CDIH)=2.597 E(NOE )=4.376 E(SANI)=82.132 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-18361.400 E(kin)=1774.213 temperature=102.836 | | Etotal =-20135.612 grad(E)=21.135 E(BOND)=955.060 E(ANGL)=670.954 | | E(DIHE)=2004.313 E(IMPR)=168.507 E(VDW )=912.636 E(ELEC)=-24930.695 | | E(HARM)=0.000 E(CDIH)=1.568 E(NOE )=4.316 E(SANI)=77.729 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-18407.238 E(kin)=1773.662 temperature=102.804 | | Etotal =-20180.899 grad(E)=20.805 E(BOND)=966.989 E(ANGL)=643.237 | | E(DIHE)=2003.675 E(IMPR)=164.190 E(VDW )=931.884 E(ELEC)=-24973.754 | | E(HARM)=0.000 E(CDIH)=2.340 E(NOE )=3.585 E(SANI)=76.954 | ------------------------------------------------------------------------------- NBONDS: found 779482 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-18445.661 E(kin)=1764.565 temperature=102.277 | | Etotal =-20210.226 grad(E)=20.925 E(BOND)=948.618 E(ANGL)=634.171 | | E(DIHE)=2004.424 E(IMPR)=166.245 E(VDW )=940.882 E(ELEC)=-24989.492 | | E(HARM)=0.000 E(CDIH)=1.829 E(NOE )=5.470 E(SANI)=77.626 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-18477.837 E(kin)=1763.890 temperature=102.238 | | Etotal =-20241.727 grad(E)=20.509 E(BOND)=986.721 E(ANGL)=629.663 | | E(DIHE)=2006.348 E(IMPR)=164.811 E(VDW )=950.923 E(ELEC)=-25065.983 | | E(HARM)=0.000 E(CDIH)=1.481 E(NOE )=5.970 E(SANI)=78.339 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-18500.312 E(kin)=1693.194 temperature=98.140 | | Etotal =-20193.506 grad(E)=21.580 E(BOND)=968.120 E(ANGL)=681.582 | | E(DIHE)=2005.910 E(IMPR)=170.879 E(VDW )=976.618 E(ELEC)=-25082.107 | | E(HARM)=0.000 E(CDIH)=1.716 E(NOE )=4.981 E(SANI)=78.796 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 $CRITICAL set to 0.981403 (real) CNSsolve> if ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : -0.00412 -0.00378 -0.01104 ang. mom. [amu A/ps] : 38375.23137 128872.99248 72798.62908 kin. ener. [Kcal/mol] : 0.10596 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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)=-18866.215 E(kin)=1314.558 temperature=76.194 | | Etotal =-20180.773 grad(E)=21.585 E(BOND)=968.120 E(ANGL)=681.582 | | E(DIHE)=2005.910 E(IMPR)=170.879 E(VDW )=976.618 E(ELEC)=-25082.107 | | E(HARM)=0.000 E(CDIH)=1.716 E(NOE )=4.981 E(SANI)=91.528 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-19006.667 E(kin)=1425.548 temperature=82.627 | | Etotal =-20432.215 grad(E)=18.724 E(BOND)=923.093 E(ANGL)=557.234 | | E(DIHE)=2007.403 E(IMPR)=152.926 E(VDW )=965.150 E(ELEC)=-25133.011 | | E(HARM)=0.000 E(CDIH)=1.424 E(NOE )=5.166 E(SANI)=88.400 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-19124.386 E(kin)=1376.214 temperature=79.768 | | Etotal =-20500.600 grad(E)=19.336 E(BOND)=885.729 E(ANGL)=564.581 | | E(DIHE)=2004.720 E(IMPR)=150.297 E(VDW )=950.497 E(ELEC)=-25147.296 | | E(HARM)=0.000 E(CDIH)=1.426 E(NOE )=6.223 E(SANI)=83.222 | ------------------------------------------------------------------------------- NBONDS: found 781076 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-19217.476 E(kin)=1387.197 temperature=80.404 | | Etotal =-20604.673 grad(E)=18.028 E(BOND)=867.610 E(ANGL)=531.816 | | E(DIHE)=2000.055 E(IMPR)=150.622 E(VDW )=959.808 E(ELEC)=-25204.010 | | E(HARM)=0.000 E(CDIH)=1.920 E(NOE )=4.074 E(SANI)=83.432 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-19290.920 E(kin)=1364.455 temperature=79.086 | | Etotal =-20655.375 grad(E)=18.308 E(BOND)=862.647 E(ANGL)=541.009 | | E(DIHE)=1997.065 E(IMPR)=152.236 E(VDW )=959.831 E(ELEC)=-25259.250 | | E(HARM)=0.000 E(CDIH)=1.253 E(NOE )=5.353 E(SANI)=84.480 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-19347.615 E(kin)=1337.057 temperature=77.498 | | Etotal =-20684.672 grad(E)=17.885 E(BOND)=876.358 E(ANGL)=544.538 | | E(DIHE)=1992.863 E(IMPR)=146.423 E(VDW )=949.007 E(ELEC)=-25287.010 | | E(HARM)=0.000 E(CDIH)=1.176 E(NOE )=4.632 E(SANI)=87.342 | ------------------------------------------------------------------------------- NBONDS: found 782045 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-19380.413 E(kin)=1327.119 temperature=76.922 | | Etotal =-20707.532 grad(E)=18.007 E(BOND)=875.212 E(ANGL)=552.414 | | E(DIHE)=1991.319 E(IMPR)=148.211 E(VDW )=920.372 E(ELEC)=-25286.741 | | E(HARM)=0.000 E(CDIH)=2.640 E(NOE )=2.877 E(SANI)=86.164 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-19404.814 E(kin)=1323.584 temperature=76.717 | | Etotal =-20728.398 grad(E)=17.791 E(BOND)=837.921 E(ANGL)=527.522 | | E(DIHE)=1989.502 E(IMPR)=145.235 E(VDW )=949.650 E(ELEC)=-25274.307 | | E(HARM)=0.000 E(CDIH)=2.241 E(NOE )=3.824 E(SANI)=90.016 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-19419.609 E(kin)=1262.779 temperature=73.193 | | Etotal =-20682.388 grad(E)=18.773 E(BOND)=872.764 E(ANGL)=551.027 | | E(DIHE)=1989.516 E(IMPR)=153.081 E(VDW )=969.290 E(ELEC)=-25315.788 | | E(HARM)=0.000 E(CDIH)=2.157 E(NOE )=3.999 E(SANI)=91.565 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 $CRITICAL set to 0.975903 (real) CNSsolve> if ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : -0.01447 0.00667 0.01349 ang. mom. [amu A/ps] : -25518.37715 -23015.25329 22114.52297 kin. ener. [Kcal/mol] : 0.30148 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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)=-19819.692 E(kin)=847.901 temperature=49.146 | | Etotal =-20667.593 grad(E)=18.781 E(BOND)=872.764 E(ANGL)=551.027 | | E(DIHE)=1989.516 E(IMPR)=153.081 E(VDW )=969.290 E(ELEC)=-25315.788 | | E(HARM)=0.000 E(CDIH)=2.157 E(NOE )=3.999 E(SANI)=106.361 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-19940.576 E(kin)=991.341 temperature=57.460 | | Etotal =-20931.916 grad(E)=15.492 E(BOND)=771.316 E(ANGL)=453.857 | | E(DIHE)=1991.593 E(IMPR)=137.105 E(VDW )=946.857 E(ELEC)=-25337.030 | | E(HARM)=0.000 E(CDIH)=2.804 E(NOE )=4.288 E(SANI)=97.293 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-20046.019 E(kin)=940.883 temperature=54.535 | | Etotal =-20986.902 grad(E)=15.899 E(BOND)=809.672 E(ANGL)=469.077 | | E(DIHE)=1991.665 E(IMPR)=142.629 E(VDW )=917.661 E(ELEC)=-25417.295 | | E(HARM)=0.000 E(CDIH)=2.538 E(NOE )=3.940 E(SANI)=93.212 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-20133.005 E(kin)=948.042 temperature=54.950 | | Etotal =-21081.047 grad(E)=15.037 E(BOND)=755.003 E(ANGL)=455.705 | | E(DIHE)=1985.593 E(IMPR)=133.476 E(VDW )=956.763 E(ELEC)=-25465.615 | | E(HARM)=0.000 E(CDIH)=1.311 E(NOE )=6.469 E(SANI)=90.247 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-20199.068 E(kin)=926.239 temperature=53.686 | | Etotal =-21125.307 grad(E)=14.916 E(BOND)=766.083 E(ANGL)=429.850 | | E(DIHE)=1985.565 E(IMPR)=136.012 E(VDW )=994.795 E(ELEC)=-25530.931 | | E(HARM)=0.000 E(CDIH)=1.412 E(NOE )=4.962 E(SANI)=86.946 | ------------------------------------------------------------------------------- NBONDS: found 783579 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-20246.604 E(kin)=912.959 temperature=52.917 | | Etotal =-21159.563 grad(E)=14.683 E(BOND)=741.907 E(ANGL)=416.206 | | E(DIHE)=1984.058 E(IMPR)=137.848 E(VDW )=1026.430 E(ELEC)=-25559.874 | | E(HARM)=0.000 E(CDIH)=1.312 E(NOE )=4.412 E(SANI)=88.137 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-20283.355 E(kin)=884.098 temperature=51.244 | | Etotal =-21167.453 grad(E)=14.917 E(BOND)=746.688 E(ANGL)=422.177 | | E(DIHE)=1986.156 E(IMPR)=132.010 E(VDW )=1040.874 E(ELEC)=-25588.759 | | E(HARM)=0.000 E(CDIH)=1.287 E(NOE )=5.907 E(SANI)=86.205 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-20305.703 E(kin)=898.665 temperature=52.088 | | Etotal =-21204.368 grad(E)=14.243 E(BOND)=755.015 E(ANGL)=397.111 | | E(DIHE)=1985.781 E(IMPR)=127.308 E(VDW )=1059.638 E(ELEC)=-25625.679 | | E(HARM)=0.000 E(CDIH)=1.506 E(NOE )=4.614 E(SANI)=90.337 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-20321.529 E(kin)=829.371 temperature=48.072 | | Etotal =-21150.900 grad(E)=15.590 E(BOND)=767.493 E(ANGL)=444.151 | | E(DIHE)=1986.635 E(IMPR)=141.788 E(VDW )=1080.953 E(ELEC)=-25667.234 | | E(HARM)=0.000 E(CDIH)=1.420 E(NOE )=4.926 E(SANI)=88.968 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 $CRITICAL set to 0.961434 (real) CNSsolve> if ($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 5788 SELRPN: 2282 atoms have been selected out of 5788 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5788 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5788 SELRPN: 0 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 SELRPN: 134 atoms have been selected out of 5788 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5788 atoms have been selected out of 5788 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] : -2.15606 2.20018 1.10563 velocity [A/ps] : -0.01383 -0.00276 -0.00292 ang. mom. [amu A/ps] : -1008.87901 -32704.14564 -72387.62031 kin. ener. [Kcal/mol] : 0.14351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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)=-20712.222 E(kin)=424.302 temperature=24.593 | | Etotal =-21136.524 grad(E)=15.596 E(BOND)=767.493 E(ANGL)=444.151 | | E(DIHE)=1986.635 E(IMPR)=141.788 E(VDW )=1080.953 E(ELEC)=-25667.234 | | E(HARM)=0.000 E(CDIH)=1.420 E(NOE )=4.926 E(SANI)=103.345 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-20837.755 E(kin)=568.836 temperature=32.971 | | Etotal =-21406.591 grad(E)=11.757 E(BOND)=692.206 E(ANGL)=344.282 | | E(DIHE)=1985.368 E(IMPR)=121.690 E(VDW )=1055.412 E(ELEC)=-25711.957 | | E(HARM)=0.000 E(CDIH)=1.340 E(NOE )=4.578 E(SANI)=100.490 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-20951.110 E(kin)=516.774 temperature=29.953 | | Etotal =-21467.884 grad(E)=12.180 E(BOND)=688.566 E(ANGL)=343.247 | | E(DIHE)=1984.661 E(IMPR)=120.833 E(VDW )=1047.264 E(ELEC)=-25755.036 | | E(HARM)=0.000 E(CDIH)=1.101 E(NOE )=5.232 E(SANI)=96.246 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-21041.935 E(kin)=512.170 temperature=29.686 | | Etotal =-21554.106 grad(E)=11.129 E(BOND)=664.086 E(ANGL)=324.626 | | E(DIHE)=1982.532 E(IMPR)=118.038 E(VDW )=1060.222 E(ELEC)=-25804.541 | | E(HARM)=0.000 E(CDIH)=1.564 E(NOE )=4.686 E(SANI)=94.681 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-21108.843 E(kin)=492.179 temperature=28.528 | | Etotal =-21601.022 grad(E)=10.809 E(BOND)=657.343 E(ANGL)=310.194 | | E(DIHE)=1978.575 E(IMPR)=119.638 E(VDW )=1068.958 E(ELEC)=-25836.069 | | E(HARM)=0.000 E(CDIH)=1.352 E(NOE )=5.571 E(SANI)=93.416 | ------------------------------------------------------------------------------- NBONDS: found 785407 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-21155.653 E(kin)=479.212 temperature=27.776 | | Etotal =-21634.865 grad(E)=10.517 E(BOND)=658.966 E(ANGL)=315.667 | | E(DIHE)=1976.793 E(IMPR)=115.545 E(VDW )=1067.523 E(ELEC)=-25870.462 | | E(HARM)=0.000 E(CDIH)=1.200 E(NOE )=5.175 E(SANI)=94.730 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-21189.900 E(kin)=455.339 temperature=26.392 | | Etotal =-21645.239 grad(E)=10.660 E(BOND)=660.277 E(ANGL)=321.966 | | E(DIHE)=1977.420 E(IMPR)=115.125 E(VDW )=1065.118 E(ELEC)=-25885.749 | | E(HARM)=0.000 E(CDIH)=1.727 E(NOE )=3.940 E(SANI)=94.937 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-21213.078 E(kin)=463.620 temperature=26.872 | | Etotal =-21676.698 grad(E)=10.002 E(BOND)=654.907 E(ANGL)=302.810 | | E(DIHE)=1978.915 E(IMPR)=110.787 E(VDW )=1093.188 E(ELEC)=-25918.801 | | E(HARM)=0.000 E(CDIH)=1.535 E(NOE )=3.589 E(SANI)=96.371 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-21227.413 E(kin)=411.745 temperature=23.865 | | Etotal =-21639.157 grad(E)=11.341 E(BOND)=653.193 E(ANGL)=327.192 | | E(DIHE)=1978.388 E(IMPR)=115.631 E(VDW )=1106.682 E(ELEC)=-25923.781 | | E(HARM)=0.000 E(CDIH)=1.256 E(NOE )=3.320 E(SANI)=98.962 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.15606 2.20018 1.10563 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 $CRITICAL set to 0.954616 (real) CNSsolve> if ($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 5788 CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 17340 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21639.157 grad(E)=11.341 E(BOND)=653.193 E(ANGL)=327.192 | | E(DIHE)=1978.388 E(IMPR)=115.631 E(VDW )=1106.682 E(ELEC)=-25923.781 | | E(HARM)=0.000 E(CDIH)=1.256 E(NOE )=3.320 E(SANI)=98.962 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21650.275 grad(E)=10.901 E(BOND)=649.122 E(ANGL)=321.283 | | E(DIHE)=1978.383 E(IMPR)=114.808 E(VDW )=1106.643 E(ELEC)=-25923.998 | | E(HARM)=0.000 E(CDIH)=1.250 E(NOE )=3.320 E(SANI)=98.914 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-21730.304 grad(E)=7.476 E(BOND)=619.010 E(ANGL)=278.689 | | E(DIHE)=1978.386 E(IMPR)=110.174 E(VDW )=1106.356 E(ELEC)=-25925.953 | | E(HARM)=0.000 E(CDIH)=1.217 E(NOE )=3.318 E(SANI)=98.499 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-21783.625 grad(E)=7.357 E(BOND)=594.718 E(ANGL)=250.003 | | E(DIHE)=1978.586 E(IMPR)=113.875 E(VDW )=1106.138 E(ELEC)=-25929.321 | | E(HARM)=0.000 E(CDIH)=1.216 E(NOE )=3.316 E(SANI)=97.844 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-21774.449 grad(E)=19.053 E(BOND)=573.472 E(ANGL)=237.094 | | E(DIHE)=1978.869 E(IMPR)=163.616 E(VDW )=1105.179 E(ELEC)=-25934.395 | | E(HARM)=0.000 E(CDIH)=1.339 E(NOE )=3.299 E(SANI)=97.079 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =-21811.738 grad(E)=7.979 E(BOND)=582.132 E(ANGL)=240.470 | | E(DIHE)=1978.706 E(IMPR)=110.932 E(VDW )=1105.633 E(ELEC)=-25931.667 | | E(HARM)=0.000 E(CDIH)=1.267 E(NOE )=3.307 E(SANI)=97.481 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21834.049 grad(E)=8.516 E(BOND)=568.268 E(ANGL)=231.642 | | E(DIHE)=1978.799 E(IMPR)=115.340 E(VDW )=1104.841 E(ELEC)=-25934.656 | | E(HARM)=0.000 E(CDIH)=1.341 E(NOE )=3.293 E(SANI)=97.082 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21835.033 grad(E)=6.937 E(BOND)=570.013 E(ANGL)=232.414 | | E(DIHE)=1978.780 E(IMPR)=111.171 E(VDW )=1104.964 E(ELEC)=-25934.146 | | E(HARM)=0.000 E(CDIH)=1.328 E(NOE )=3.295 E(SANI)=97.148 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-21860.137 grad(E)=3.705 E(BOND)=561.838 E(ANGL)=227.976 | | E(DIHE)=1978.774 E(IMPR)=102.255 E(VDW )=1104.190 E(ELEC)=-25936.738 | | E(HARM)=0.000 E(CDIH)=1.363 E(NOE )=3.283 E(SANI)=96.922 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21865.808 grad(E)=3.821 E(BOND)=559.206 E(ANGL)=228.235 | | E(DIHE)=1978.784 E(IMPR)=101.553 E(VDW )=1103.672 E(ELEC)=-25938.688 | | E(HARM)=0.000 E(CDIH)=1.393 E(NOE )=3.274 E(SANI)=96.763 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-21880.846 grad(E)=2.767 E(BOND)=554.074 E(ANGL)=221.766 | | E(DIHE)=1978.680 E(IMPR)=100.298 E(VDW )=1102.906 E(ELEC)=-25939.901 | | E(HARM)=0.000 E(CDIH)=1.325 E(NOE )=3.263 E(SANI)=96.744 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21890.502 grad(E)=3.624 E(BOND)=551.609 E(ANGL)=217.267 | | E(DIHE)=1978.531 E(IMPR)=101.064 E(VDW )=1101.753 E(ELEC)=-25941.928 | | E(HARM)=0.000 E(CDIH)=1.228 E(NOE )=3.247 E(SANI)=96.728 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21830.407 grad(E)=22.352 E(BOND)=553.312 E(ANGL)=213.425 | | E(DIHE)=1978.734 E(IMPR)=169.069 E(VDW )=1099.818 E(ELEC)=-25945.714 | | E(HARM)=0.000 E(CDIH)=1.180 E(NOE )=3.215 E(SANI)=96.555 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21895.206 grad(E)=3.858 E(BOND)=550.794 E(ANGL)=214.991 | | E(DIHE)=1978.565 E(IMPR)=100.730 E(VDW )=1101.300 E(ELEC)=-25942.729 | | E(HARM)=0.000 E(CDIH)=1.216 E(NOE )=3.240 E(SANI)=96.688 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-21901.898 grad(E)=2.310 E(BOND)=549.667 E(ANGL)=212.209 | | E(DIHE)=1978.545 E(IMPR)=99.439 E(VDW )=1100.810 E(ELEC)=-25943.638 | | E(HARM)=0.000 E(CDIH)=1.221 E(NOE )=3.230 E(SANI)=96.619 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21903.358 grad(E)=2.786 E(BOND)=549.484 E(ANGL)=211.179 | | E(DIHE)=1978.536 E(IMPR)=100.257 E(VDW )=1100.471 E(ELEC)=-25944.305 | | E(HARM)=0.000 E(CDIH)=1.226 E(NOE )=3.223 E(SANI)=96.571 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-21908.765 grad(E)=1.876 E(BOND)=548.890 E(ANGL)=210.012 | | E(DIHE)=1978.505 E(IMPR)=98.711 E(VDW )=1099.830 E(ELEC)=-25945.658 | | E(HARM)=0.000 E(CDIH)=1.250 E(NOE )=3.213 E(SANI)=96.483 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21909.249 grad(E)=2.349 E(BOND)=548.899 E(ANGL)=209.905 | | E(DIHE)=1978.494 E(IMPR)=99.155 E(VDW )=1099.583 E(ELEC)=-25946.201 | | E(HARM)=0.000 E(CDIH)=1.261 E(NOE )=3.209 E(SANI)=96.448 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-21915.501 grad(E)=2.378 E(BOND)=547.893 E(ANGL)=208.503 | | E(DIHE)=1978.489 E(IMPR)=98.733 E(VDW )=1098.635 E(ELEC)=-25948.590 | | E(HARM)=0.000 E(CDIH)=1.282 E(NOE )=3.198 E(SANI)=96.356 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21917.662 grad(E)=4.130 E(BOND)=547.881 E(ANGL)=208.239 | | E(DIHE)=1978.494 E(IMPR)=100.282 E(VDW )=1097.720 E(ELEC)=-25951.040 | | E(HARM)=0.000 E(CDIH)=1.308 E(NOE )=3.188 E(SANI)=96.266 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-21918.127 grad(E)=6.472 E(BOND)=549.728 E(ANGL)=209.595 | | E(DIHE)=1978.522 E(IMPR)=103.757 E(VDW )=1095.780 E(ELEC)=-25956.144 | | E(HARM)=0.000 E(CDIH)=1.349 E(NOE )=3.171 E(SANI)=96.116 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21921.988 grad(E)=2.687 E(BOND)=548.397 E(ANGL)=208.480 | | E(DIHE)=1978.505 E(IMPR)=98.915 E(VDW )=1096.691 E(ELEC)=-25953.668 | | E(HARM)=0.000 E(CDIH)=1.328 E(NOE )=3.179 E(SANI)=96.186 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-21925.225 grad(E)=2.215 E(BOND)=548.317 E(ANGL)=207.903 | | E(DIHE)=1978.417 E(IMPR)=98.391 E(VDW )=1096.126 E(ELEC)=-25955.031 | | E(HARM)=0.000 E(CDIH)=1.326 E(NOE )=3.176 E(SANI)=96.149 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21930.690 grad(E)=2.705 E(BOND)=549.700 E(ANGL)=207.631 | | E(DIHE)=1978.098 E(IMPR)=99.491 E(VDW )=1094.101 E(ELEC)=-25960.217 | | E(HARM)=0.000 E(CDIH)=1.323 E(NOE )=3.167 E(SANI)=96.015 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21932.690 grad(E)=4.692 E(BOND)=553.148 E(ANGL)=209.029 | | E(DIHE)=1977.737 E(IMPR)=103.147 E(VDW )=1091.237 E(ELEC)=-25967.176 | | E(HARM)=0.000 E(CDIH)=1.290 E(NOE )=3.157 E(SANI)=95.740 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-21935.603 grad(E)=2.408 E(BOND)=551.122 E(ANGL)=207.796 | | E(DIHE)=1977.891 E(IMPR)=98.985 E(VDW )=1092.437 E(ELEC)=-25964.154 | | E(HARM)=0.000 E(CDIH)=1.304 E(NOE )=3.161 E(SANI)=95.856 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-21938.767 grad(E)=4.254 E(BOND)=551.607 E(ANGL)=207.427 | | E(DIHE)=1977.866 E(IMPR)=100.560 E(VDW )=1090.949 E(ELEC)=-25967.286 | | E(HARM)=0.000 E(CDIH)=1.281 E(NOE )=3.158 E(SANI)=95.672 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21938.876 grad(E)=3.584 E(BOND)=551.481 E(ANGL)=207.420 | | E(DIHE)=1977.869 E(IMPR)=99.841 E(VDW )=1091.173 E(ELEC)=-25966.803 | | E(HARM)=0.000 E(CDIH)=1.285 E(NOE )=3.158 E(SANI)=95.700 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-21943.978 grad(E)=2.298 E(BOND)=551.820 E(ANGL)=207.250 | | E(DIHE)=1977.880 E(IMPR)=98.694 E(VDW )=1089.920 E(ELEC)=-25969.495 | | E(HARM)=0.000 E(CDIH)=1.268 E(NOE )=3.157 E(SANI)=95.528 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21946.287 grad(E)=2.480 E(BOND)=553.034 E(ANGL)=208.055 | | E(DIHE)=1977.902 E(IMPR)=99.440 E(VDW )=1088.435 E(ELEC)=-25972.881 | | E(HARM)=0.000 E(CDIH)=1.250 E(NOE )=3.157 E(SANI)=95.319 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-21952.310 grad(E)=1.941 E(BOND)=552.495 E(ANGL)=207.470 | | E(DIHE)=1977.793 E(IMPR)=98.799 E(VDW )=1087.189 E(ELEC)=-25975.663 | | E(HARM)=0.000 E(CDIH)=1.249 E(NOE )=3.162 E(SANI)=95.197 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-21958.741 grad(E)=2.592 E(BOND)=553.527 E(ANGL)=209.306 | | E(DIHE)=1977.542 E(IMPR)=99.860 E(VDW )=1084.400 E(ELEC)=-25982.705 | | E(HARM)=0.000 E(CDIH)=1.249 E(NOE )=3.179 E(SANI)=94.902 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-21951.575 grad(E)=11.904 E(BOND)=554.601 E(ANGL)=210.578 | | E(DIHE)=1977.681 E(IMPR)=118.289 E(VDW )=1080.859 E(ELEC)=-25992.780 | | E(HARM)=0.000 E(CDIH)=1.347 E(NOE )=3.200 E(SANI)=94.649 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-21963.575 grad(E)=4.369 E(BOND)=553.093 E(ANGL)=208.897 | | E(DIHE)=1977.589 E(IMPR)=101.321 E(VDW )=1082.890 E(ELEC)=-25986.636 | | E(HARM)=0.000 E(CDIH)=1.285 E(NOE )=3.186 E(SANI)=94.800 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-21970.394 grad(E)=2.307 E(BOND)=553.223 E(ANGL)=209.019 | | E(DIHE)=1977.550 E(IMPR)=99.502 E(VDW )=1081.532 E(ELEC)=-25990.457 | | E(HARM)=0.000 E(CDIH)=1.331 E(NOE )=3.192 E(SANI)=94.715 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21971.780 grad(E)=2.418 E(BOND)=554.086 E(ANGL)=209.949 | | E(DIHE)=1977.527 E(IMPR)=99.857 E(VDW )=1080.690 E(ELEC)=-25993.108 | | E(HARM)=0.000 E(CDIH)=1.364 E(NOE )=3.197 E(SANI)=94.659 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-21975.748 grad(E)=1.804 E(BOND)=554.011 E(ANGL)=209.382 | | E(DIHE)=1977.451 E(IMPR)=99.031 E(VDW )=1080.234 E(ELEC)=-25995.017 | | E(HARM)=0.000 E(CDIH)=1.376 E(NOE )=3.196 E(SANI)=94.588 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21978.080 grad(E)=2.578 E(BOND)=554.592 E(ANGL)=209.198 | | E(DIHE)=1977.338 E(IMPR)=100.063 E(VDW )=1079.625 E(ELEC)=-25997.970 | | E(HARM)=0.000 E(CDIH)=1.396 E(NOE )=3.196 E(SANI)=94.482 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-21982.596 grad(E)=3.547 E(BOND)=555.608 E(ANGL)=208.855 | | E(DIHE)=1977.024 E(IMPR)=100.575 E(VDW )=1079.028 E(ELEC)=-26002.603 | | E(HARM)=0.000 E(CDIH)=1.395 E(NOE )=3.190 E(SANI)=94.332 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21982.990 grad(E)=2.715 E(BOND)=555.140 E(ANGL)=208.648 | | E(DIHE)=1977.092 E(IMPR)=99.635 E(VDW )=1079.130 E(ELEC)=-26001.584 | | E(HARM)=0.000 E(CDIH)=1.395 E(NOE )=3.191 E(SANI)=94.364 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-21980.654 grad(E)=6.568 E(BOND)=555.917 E(ANGL)=208.765 | | E(DIHE)=1976.919 E(IMPR)=105.158 E(VDW )=1078.702 E(ELEC)=-26004.990 | | E(HARM)=0.000 E(CDIH)=1.383 E(NOE )=3.187 E(SANI)=94.305 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21984.973 grad(E)=2.142 E(BOND)=555.273 E(ANGL)=208.478 | | E(DIHE)=1977.020 E(IMPR)=99.370 E(VDW )=1078.931 E(ELEC)=-26002.963 | | E(HARM)=0.000 E(CDIH)=1.390 E(NOE )=3.189 E(SANI)=94.339 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0000 ----------------------- | Etotal =-21987.148 grad(E)=1.748 E(BOND)=554.961 E(ANGL)=208.065 | | E(DIHE)=1976.946 E(IMPR)=99.028 E(VDW )=1078.776 E(ELEC)=-26003.831 | | E(HARM)=0.000 E(CDIH)=1.385 E(NOE )=3.189 E(SANI)=94.334 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21990.641 grad(E)=1.958 E(BOND)=554.872 E(ANGL)=207.935 | | E(DIHE)=1976.686 E(IMPR)=99.638 E(VDW )=1078.336 E(ELEC)=-26006.988 | | E(HARM)=0.000 E(CDIH)=1.369 E(NOE )=3.190 E(SANI)=94.321 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0001 ----------------------- | Etotal =-21995.965 grad(E)=2.490 E(BOND)=553.862 E(ANGL)=207.199 | | E(DIHE)=1976.396 E(IMPR)=99.855 E(VDW )=1078.142 E(ELEC)=-26010.221 | | E(HARM)=0.000 E(CDIH)=1.367 E(NOE )=3.203 E(SANI)=94.232 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21996.058 grad(E)=2.842 E(BOND)=553.842 E(ANGL)=207.246 | | E(DIHE)=1976.354 E(IMPR)=100.282 E(VDW )=1078.133 E(ELEC)=-26010.707 | | E(HARM)=0.000 E(CDIH)=1.367 E(NOE )=3.205 E(SANI)=94.220 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0001 ----------------------- | Etotal =-21998.642 grad(E)=4.824 E(BOND)=553.493 E(ANGL)=207.453 | | E(DIHE)=1976.122 E(IMPR)=101.760 E(VDW )=1078.273 E(ELEC)=-26014.410 | | E(HARM)=0.000 E(CDIH)=1.366 E(NOE )=3.232 E(SANI)=94.067 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21999.615 grad(E)=3.031 E(BOND)=553.406 E(ANGL)=207.134 | | E(DIHE)=1976.200 E(IMPR)=99.891 E(VDW )=1078.189 E(ELEC)=-26013.142 | | E(HARM)=0.000 E(CDIH)=1.366 E(NOE )=3.223 E(SANI)=94.118 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0000 ----------------------- | Etotal =-22003.024 grad(E)=2.193 E(BOND)=552.998 E(ANGL)=207.073 | | E(DIHE)=1976.076 E(IMPR)=99.486 E(VDW )=1078.372 E(ELEC)=-26015.634 | | E(HARM)=0.000 E(CDIH)=1.362 E(NOE )=3.248 E(SANI)=93.994 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-22003.030 grad(E)=2.105 E(BOND)=552.999 E(ANGL)=207.058 | | E(DIHE)=1976.081 E(IMPR)=99.396 E(VDW )=1078.362 E(ELEC)=-26015.535 | | E(HARM)=0.000 E(CDIH)=1.363 E(NOE )=3.247 E(SANI)=93.999 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0000 ----------------------- | Etotal =-22005.770 grad(E)=1.557 E(BOND)=552.463 E(ANGL)=206.572 | | E(DIHE)=1976.056 E(IMPR)=98.798 E(VDW )=1078.522 E(ELEC)=-26016.735 | | E(HARM)=0.000 E(CDIH)=1.358 E(NOE )=3.266 E(SANI)=93.930 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-22008.297 grad(E)=1.579 E(BOND)=552.253 E(ANGL)=206.774 | | E(DIHE)=1976.011 E(IMPR)=98.663 E(VDW )=1078.994 E(ELEC)=-26019.431 | | E(HARM)=0.000 E(CDIH)=1.348 E(NOE )=3.307 E(SANI)=93.783 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-22009.960 grad(E)=4.077 E(BOND)=551.705 E(ANGL)=206.245 | | E(DIHE)=1975.796 E(IMPR)=100.425 E(VDW )=1079.362 E(ELEC)=-26021.937 | | E(HARM)=0.000 E(CDIH)=1.346 E(NOE )=3.343 E(SANI)=93.754 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-22010.324 grad(E)=2.841 E(BOND)=551.759 E(ANGL)=206.273 | | E(DIHE)=1975.859 E(IMPR)=99.293 E(VDW )=1079.242 E(ELEC)=-26021.192 | | E(HARM)=0.000 E(CDIH)=1.347 E(NOE )=3.333 E(SANI)=93.762 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0000 ----------------------- | Etotal =-22013.084 grad(E)=1.444 E(BOND)=551.620 E(ANGL)=206.144 | | E(DIHE)=1975.778 E(IMPR)=98.504 E(VDW )=1079.494 E(ELEC)=-26023.077 | | E(HARM)=0.000 E(CDIH)=1.345 E(NOE )=3.358 E(SANI)=93.749 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-22013.498 grad(E)=1.535 E(BOND)=551.792 E(ANGL)=206.379 | | E(DIHE)=1975.735 E(IMPR)=98.618 E(VDW )=1079.660 E(ELEC)=-26024.141 | | E(HARM)=0.000 E(CDIH)=1.344 E(NOE )=3.373 E(SANI)=93.744 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0000 ----------------------- | Etotal =-22015.079 grad(E)=1.297 E(BOND)=551.476 E(ANGL)=206.044 | | E(DIHE)=1975.715 E(IMPR)=98.428 E(VDW )=1079.740 E(ELEC)=-26024.928 | | E(HARM)=0.000 E(CDIH)=1.334 E(NOE )=3.382 E(SANI)=93.731 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-22017.626 grad(E)=1.968 E(BOND)=551.116 E(ANGL)=205.820 | | E(DIHE)=1975.651 E(IMPR)=99.062 E(VDW )=1080.125 E(ELEC)=-26027.803 | | E(HARM)=0.000 E(CDIH)=1.299 E(NOE )=3.416 E(SANI)=93.689 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-22019.765 grad(E)=3.052 E(BOND)=551.240 E(ANGL)=206.199 | | E(DIHE)=1975.658 E(IMPR)=99.489 E(VDW )=1080.921 E(ELEC)=-26031.657 | | E(HARM)=0.000 E(CDIH)=1.252 E(NOE )=3.460 E(SANI)=93.673 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-22020.412 grad(E)=1.983 E(BOND)=551.020 E(ANGL)=205.857 | | E(DIHE)=1975.653 E(IMPR)=98.438 E(VDW )=1080.637 E(ELEC)=-26030.406 | | E(HARM)=0.000 E(CDIH)=1.267 E(NOE )=3.445 E(SANI)=93.677 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-22021.313 grad(E)=4.227 E(BOND)=550.967 E(ANGL)=205.610 | | E(DIHE)=1975.505 E(IMPR)=100.310 E(VDW )=1081.280 E(ELEC)=-26033.411 | | E(HARM)=0.000 E(CDIH)=1.245 E(NOE )=3.476 E(SANI)=93.705 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-22022.073 grad(E)=2.417 E(BOND)=550.899 E(ANGL)=205.599 | | E(DIHE)=1975.564 E(IMPR)=98.649 E(VDW )=1081.007 E(ELEC)=-26032.200 | | E(HARM)=0.000 E(CDIH)=1.254 E(NOE )=3.464 E(SANI)=93.693 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0000 ----------------------- | Etotal =-22024.650 grad(E)=1.519 E(BOND)=550.850 E(ANGL)=205.345 | | E(DIHE)=1975.448 E(IMPR)=98.017 E(VDW )=1081.383 E(ELEC)=-26034.146 | | E(HARM)=0.000 E(CDIH)=1.245 E(NOE )=3.483 E(SANI)=93.726 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-22025.772 grad(E)=1.510 E(BOND)=551.241 E(ANGL)=205.627 | | E(DIHE)=1975.311 E(IMPR)=98.165 E(VDW )=1081.898 E(ELEC)=-26036.525 | | E(HARM)=0.000 E(CDIH)=1.235 E(NOE )=3.507 E(SANI)=93.769 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-22027.900 grad(E)=1.186 E(BOND)=551.298 E(ANGL)=205.321 | | E(DIHE)=1975.188 E(IMPR)=97.935 E(VDW )=1082.257 E(ELEC)=-26038.429 | | E(HARM)=0.000 E(CDIH)=1.236 E(NOE )=3.524 E(SANI)=93.771 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-22028.777 grad(E)=1.772 E(BOND)=551.683 E(ANGL)=205.386 | | E(DIHE)=1975.048 E(IMPR)=98.496 E(VDW )=1082.715 E(ELEC)=-26040.663 | | E(HARM)=0.000 E(CDIH)=1.237 E(NOE )=3.545 E(SANI)=93.776 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-22030.252 grad(E)=3.252 E(BOND)=552.489 E(ANGL)=205.645 | | E(DIHE)=1974.789 E(IMPR)=99.706 E(VDW )=1083.652 E(ELEC)=-26045.077 | | E(HARM)=0.000 E(CDIH)=1.231 E(NOE )=3.587 E(SANI)=93.726 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-22030.768 grad(E)=2.096 E(BOND)=552.097 E(ANGL)=205.410 | | E(DIHE)=1974.875 E(IMPR)=98.573 E(VDW )=1083.320 E(ELEC)=-26043.590 | | E(HARM)=0.000 E(CDIH)=1.233 E(NOE )=3.573 E(SANI)=93.742 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0001 ----------------------- | Etotal =-22032.073 grad(E)=2.715 E(BOND)=552.472 E(ANGL)=205.373 | | E(DIHE)=1974.799 E(IMPR)=99.353 E(VDW )=1084.002 E(ELEC)=-26046.586 | | E(HARM)=0.000 E(CDIH)=1.223 E(NOE )=3.601 E(SANI)=93.691 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-22032.249 grad(E)=1.967 E(BOND)=552.336 E(ANGL)=205.337 | | E(DIHE)=1974.818 E(IMPR)=98.735 E(VDW )=1083.821 E(ELEC)=-26045.820 | | E(HARM)=0.000 E(CDIH)=1.225 E(NOE )=3.594 E(SANI)=93.704 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0000 ----------------------- | Etotal =-22034.479 grad(E)=1.500 E(BOND)=552.289 E(ANGL)=205.028 | | E(DIHE)=1974.706 E(IMPR)=98.350 E(VDW )=1084.318 E(ELEC)=-26047.669 | | E(HARM)=0.000 E(CDIH)=1.213 E(NOE )=3.613 E(SANI)=93.673 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-22036.821 grad(E)=1.585 E(BOND)=553.042 E(ANGL)=205.217 | | E(DIHE)=1974.437 E(IMPR)=98.650 E(VDW )=1085.695 E(ELEC)=-26052.309 | | E(HARM)=0.000 E(CDIH)=1.185 E(NOE )=3.662 E(SANI)=93.601 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-22040.499 grad(E)=1.482 E(BOND)=553.042 E(ANGL)=204.558 | | E(DIHE)=1974.439 E(IMPR)=98.392 E(VDW )=1086.943 E(ELEC)=-26056.324 | | E(HARM)=0.000 E(CDIH)=1.164 E(NOE )=3.703 E(SANI)=93.582 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-22040.789 grad(E)=1.914 E(BOND)=553.344 E(ANGL)=204.695 | | E(DIHE)=1974.444 E(IMPR)=98.637 E(VDW )=1087.443 E(ELEC)=-26057.806 | | E(HARM)=0.000 E(CDIH)=1.157 E(NOE )=3.719 E(SANI)=93.576 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-22031.133 grad(E)=9.156 E(BOND)=554.750 E(ANGL)=205.434 | | E(DIHE)=1974.267 E(IMPR)=109.831 E(VDW )=1089.516 E(ELEC)=-26063.342 | | E(HARM)=0.000 E(CDIH)=1.135 E(NOE )=3.769 E(SANI)=93.506 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-22041.684 grad(E)=1.528 E(BOND)=553.501 E(ANGL)=204.662 | | E(DIHE)=1974.402 E(IMPR)=98.481 E(VDW )=1087.886 E(ELEC)=-26059.057 | | E(HARM)=0.000 E(CDIH)=1.152 E(NOE )=3.730 E(SANI)=93.559 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0000 ----------------------- | Etotal =-22042.667 grad(E)=1.256 E(BOND)=553.420 E(ANGL)=204.455 | | E(DIHE)=1974.380 E(IMPR)=98.299 E(VDW )=1088.151 E(ELEC)=-26059.797 | | E(HARM)=0.000 E(CDIH)=1.149 E(NOE )=3.735 E(SANI)=93.541 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-22044.088 grad(E)=1.608 E(BOND)=553.577 E(ANGL)=204.315 | | E(DIHE)=1974.313 E(IMPR)=98.510 E(VDW )=1089.075 E(ELEC)=-26062.254 | | E(HARM)=0.000 E(CDIH)=1.141 E(NOE )=3.750 E(SANI)=93.485 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0001 ----------------------- | Etotal =-22046.141 grad(E)=1.718 E(BOND)=553.738 E(ANGL)=204.281 | | E(DIHE)=1974.235 E(IMPR)=98.473 E(VDW )=1090.205 E(ELEC)=-26065.421 | | E(HARM)=0.000 E(CDIH)=1.132 E(NOE )=3.764 E(SANI)=93.452 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-22046.186 grad(E)=1.498 E(BOND)=553.670 E(ANGL)=204.230 | | E(DIHE)=1974.244 E(IMPR)=98.282 E(VDW )=1090.054 E(ELEC)=-26065.017 | | E(HARM)=0.000 E(CDIH)=1.133 E(NOE )=3.762 E(SANI)=93.456 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-22048.621 grad(E)=1.730 E(BOND)=553.473 E(ANGL)=203.748 | | E(DIHE)=1974.242 E(IMPR)=98.176 E(VDW )=1090.870 E(ELEC)=-26067.460 | | E(HARM)=0.000 E(CDIH)=1.125 E(NOE )=3.771 E(SANI)=93.434 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-22048.971 grad(E)=2.515 E(BOND)=553.569 E(ANGL)=203.764 | | E(DIHE)=1974.245 E(IMPR)=98.583 E(VDW )=1091.348 E(ELEC)=-26068.800 | | E(HARM)=0.000 E(CDIH)=1.121 E(NOE )=3.777 E(SANI)=93.423 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-22049.501 grad(E)=3.240 E(BOND)=554.230 E(ANGL)=204.381 | | E(DIHE)=1974.326 E(IMPR)=99.137 E(VDW )=1092.768 E(ELEC)=-26072.624 | | E(HARM)=0.000 E(CDIH)=1.109 E(NOE )=3.793 E(SANI)=93.379 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-22050.510 grad(E)=1.446 E(BOND)=553.809 E(ANGL)=203.938 | | E(DIHE)=1974.288 E(IMPR)=97.961 E(VDW )=1092.113 E(ELEC)=-26070.916 | | E(HARM)=0.000 E(CDIH)=1.114 E(NOE )=3.785 E(SANI)=93.398 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0000 ----------------------- | Etotal =-22051.401 grad(E)=1.273 E(BOND)=553.684 E(ANGL)=203.763 | | E(DIHE)=1974.271 E(IMPR)=97.841 E(VDW )=1092.334 E(ELEC)=-26071.571 | | E(HARM)=0.000 E(CDIH)=1.112 E(NOE )=3.787 E(SANI)=93.379 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-22053.847 grad(E)=1.486 E(BOND)=553.743 E(ANGL)=203.734 | | E(DIHE)=1974.180 E(IMPR)=98.032 E(VDW )=1093.754 E(ELEC)=-26075.461 | | E(HARM)=0.000 E(CDIH)=1.096 E(NOE )=3.799 E(SANI)=93.274 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-22053.414 grad(E)=3.789 E(BOND)=554.064 E(ANGL)=203.992 | | E(DIHE)=1974.081 E(IMPR)=100.696 E(VDW )=1095.361 E(ELEC)=-26079.680 | | E(HARM)=0.000 E(CDIH)=1.093 E(NOE )=3.813 E(SANI)=93.167 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-22055.414 grad(E)=1.649 E(BOND)=553.689 E(ANGL)=203.614 | | E(DIHE)=1974.130 E(IMPR)=97.998 E(VDW )=1094.478 E(ELEC)=-26077.445 | | E(HARM)=0.000 E(CDIH)=1.095 E(NOE )=3.805 E(SANI)=93.223 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0001 ----------------------- | Etotal =-22056.305 grad(E)=2.687 E(BOND)=553.577 E(ANGL)=203.374 | | E(DIHE)=1974.028 E(IMPR)=98.699 E(VDW )=1095.202 E(ELEC)=-26079.265 | | E(HARM)=0.000 E(CDIH)=1.098 E(NOE )=3.811 E(SANI)=93.171 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-22056.508 grad(E)=1.838 E(BOND)=553.566 E(ANGL)=203.389 | | E(DIHE)=1974.057 E(IMPR)=98.125 E(VDW )=1094.978 E(ELEC)=-26078.717 | | E(HARM)=0.000 E(CDIH)=1.097 E(NOE )=3.809 E(SANI)=93.186 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0000 ----------------------- | Etotal =-22057.972 grad(E)=1.055 E(BOND)=553.434 E(ANGL)=203.188 | | E(DIHE)=1974.020 E(IMPR)=97.777 E(VDW )=1095.452 E(ELEC)=-26079.908 | | E(HARM)=0.000 E(CDIH)=1.100 E(NOE )=3.812 E(SANI)=93.154 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-22058.158 grad(E)=1.223 E(BOND)=553.457 E(ANGL)=203.199 | | E(DIHE)=1974.003 E(IMPR)=97.938 E(VDW )=1095.703 E(ELEC)=-26080.512 | | E(HARM)=0.000 E(CDIH)=1.102 E(NOE )=3.813 E(SANI)=93.138 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0001 ----------------------- | Etotal =-22059.316 grad(E)=0.962 E(BOND)=553.169 E(ANGL)=202.942 | | E(DIHE)=1973.951 E(IMPR)=97.810 E(VDW )=1095.959 E(ELEC)=-26081.183 | | E(HARM)=0.000 E(CDIH)=1.102 E(NOE )=3.810 E(SANI)=93.124 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-22060.385 grad(E)=1.209 E(BOND)=552.915 E(ANGL)=202.837 | | E(DIHE)=1973.840 E(IMPR)=98.141 E(VDW )=1096.576 E(ELEC)=-26082.696 | | E(HARM)=0.000 E(CDIH)=1.102 E(NOE )=3.805 E(SANI)=93.096 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-22060.471 grad(E)=3.836 E(BOND)=552.677 E(ANGL)=202.531 | | E(DIHE)=1973.718 E(IMPR)=100.224 E(VDW )=1097.580 E(ELEC)=-26085.086 | | E(HARM)=0.000 E(CDIH)=1.091 E(NOE )=3.776 E(SANI)=93.019 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-22061.491 grad(E)=1.908 E(BOND)=552.670 E(ANGL)=202.528 | | E(DIHE)=1973.776 E(IMPR)=98.437 E(VDW )=1097.074 E(ELEC)=-26083.915 | | E(HARM)=0.000 E(CDIH)=1.096 E(NOE )=3.790 E(SANI)=93.055 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0000 ----------------------- | Etotal =-22062.728 grad(E)=1.254 E(BOND)=552.596 E(ANGL)=202.408 | | E(DIHE)=1973.806 E(IMPR)=98.157 E(VDW )=1097.608 E(ELEC)=-26085.179 | | E(HARM)=0.000 E(CDIH)=1.090 E(NOE )=3.772 E(SANI)=93.015 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-22062.746 grad(E)=1.383 E(BOND)=552.607 E(ANGL)=202.419 | | E(DIHE)=1973.811 E(IMPR)=98.217 E(VDW )=1097.682 E(ELEC)=-26085.349 | | E(HARM)=0.000 E(CDIH)=1.090 E(NOE )=3.769 E(SANI)=93.009 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0000 ----------------------- | Etotal =-22063.711 grad(E)=0.968 E(BOND)=552.591 E(ANGL)=202.314 | | E(DIHE)=1973.820 E(IMPR)=97.926 E(VDW )=1098.010 E(ELEC)=-26086.209 | | E(HARM)=0.000 E(CDIH)=1.090 E(NOE )=3.758 E(SANI)=92.990 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-22064.090 grad(E)=1.192 E(BOND)=552.670 E(ANGL)=202.316 | | E(DIHE)=1973.832 E(IMPR)=98.078 E(VDW )=1098.394 E(ELEC)=-26087.183 | | E(HARM)=0.000 E(CDIH)=1.090 E(NOE )=3.745 E(SANI)=92.969 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-22065.466 grad(E)=1.088 E(BOND)=552.617 E(ANGL)=202.157 | | E(DIHE)=1973.825 E(IMPR)=97.973 E(VDW )=1098.856 E(ELEC)=-26088.693 | | E(HARM)=0.000 E(CDIH)=1.100 E(NOE )=3.728 E(SANI)=92.972 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-22065.777 grad(E)=1.605 E(BOND)=552.740 E(ANGL)=202.253 | | E(DIHE)=1973.822 E(IMPR)=98.219 E(VDW )=1099.221 E(ELEC)=-26089.830 | | E(HARM)=0.000 E(CDIH)=1.108 E(NOE )=3.715 E(SANI)=92.976 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-22064.478 grad(E)=4.200 E(BOND)=553.150 E(ANGL)=202.741 | | E(DIHE)=1973.716 E(IMPR)=100.452 E(VDW )=1100.099 E(ELEC)=-26092.458 | | E(HARM)=0.000 E(CDIH)=1.127 E(NOE )=3.689 E(SANI)=93.005 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-22066.387 grad(E)=1.211 E(BOND)=552.819 E(ANGL)=202.343 | | E(DIHE)=1973.782 E(IMPR)=98.114 E(VDW )=1099.529 E(ELEC)=-26090.779 | | E(HARM)=0.000 E(CDIH)=1.115 E(NOE )=3.706 E(SANI)=92.986 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0000 ----------------------- | Etotal =-22066.988 grad(E)=1.050 E(BOND)=552.776 E(ANGL)=202.281 | | E(DIHE)=1973.786 E(IMPR)=98.019 E(VDW )=1099.680 E(ELEC)=-26091.339 | | E(HARM)=0.000 E(CDIH)=1.117 E(NOE )=3.702 E(SANI)=92.991 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-22068.335 grad(E)=1.180 E(BOND)=552.991 E(ANGL)=202.518 | | E(DIHE)=1973.814 E(IMPR)=98.141 E(VDW )=1100.471 E(ELEC)=-26094.102 | | E(HARM)=0.000 E(CDIH)=1.130 E(NOE )=3.684 E(SANI)=93.019 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22069.687 grad(E)=1.955 E(BOND)=553.346 E(ANGL)=202.465 | | E(DIHE)=1973.842 E(IMPR)=98.476 E(VDW )=1101.410 E(ELEC)=-26097.056 | | E(HARM)=0.000 E(CDIH)=1.131 E(NOE )=3.676 E(SANI)=93.022 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-22069.788 grad(E)=1.551 E(BOND)=553.206 E(ANGL)=202.403 | | E(DIHE)=1973.835 E(IMPR)=98.172 E(VDW )=1101.205 E(ELEC)=-26096.439 | | E(HARM)=0.000 E(CDIH)=1.131 E(NOE )=3.678 E(SANI)=93.021 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0001 ----------------------- | Etotal =-22070.585 grad(E)=2.476 E(BOND)=553.684 E(ANGL)=202.406 | | E(DIHE)=1973.829 E(IMPR)=98.533 E(VDW )=1101.933 E(ELEC)=-26098.799 | | E(HARM)=0.000 E(CDIH)=1.127 E(NOE )=3.677 E(SANI)=93.025 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-22070.789 grad(E)=1.669 E(BOND)=553.480 E(ANGL)=202.341 | | E(DIHE)=1973.830 E(IMPR)=98.097 E(VDW )=1101.700 E(ELEC)=-26098.066 | | E(HARM)=0.000 E(CDIH)=1.128 E(NOE )=3.677 E(SANI)=93.023 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0000 ----------------------- | Etotal =-22071.793 grad(E)=1.168 E(BOND)=553.816 E(ANGL)=202.346 | | E(DIHE)=1973.806 E(IMPR)=97.895 E(VDW )=1102.201 E(ELEC)=-26099.689 | | E(HARM)=0.000 E(CDIH)=1.124 E(NOE )=3.678 E(SANI)=93.031 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-22071.793 grad(E)=1.171 E(BOND)=553.817 E(ANGL)=202.347 | | E(DIHE)=1973.805 E(IMPR)=97.896 E(VDW )=1102.203 E(ELEC)=-26099.693 | | E(HARM)=0.000 E(CDIH)=1.124 E(NOE )=3.678 E(SANI)=93.031 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0000 ----------------------- | Etotal =-22072.609 grad(E)=0.966 E(BOND)=553.834 E(ANGL)=202.194 | | E(DIHE)=1973.775 E(IMPR)=97.753 E(VDW )=1102.450 E(ELEC)=-26100.455 | | E(HARM)=0.000 E(CDIH)=1.121 E(NOE )=3.678 E(SANI)=93.040 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-22073.812 grad(E)=1.035 E(BOND)=554.348 E(ANGL)=202.250 | | E(DIHE)=1973.680 E(IMPR)=97.736 E(VDW )=1103.337 E(ELEC)=-26103.033 | | E(HARM)=0.000 E(CDIH)=1.114 E(NOE )=3.681 E(SANI)=93.074 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-22074.421 grad(E)=2.811 E(BOND)=554.518 E(ANGL)=202.253 | | E(DIHE)=1973.612 E(IMPR)=98.783 E(VDW )=1104.173 E(ELEC)=-26105.629 | | E(HARM)=0.000 E(CDIH)=1.113 E(NOE )=3.678 E(SANI)=93.079 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-22074.763 grad(E)=1.750 E(BOND)=554.373 E(ANGL)=202.151 | | E(DIHE)=1973.635 E(IMPR)=98.015 E(VDW )=1103.851 E(ELEC)=-26104.656 | | E(HARM)=0.000 E(CDIH)=1.113 E(NOE )=3.679 E(SANI)=93.076 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0000 ----------------------- | Etotal =-22075.723 grad(E)=1.194 E(BOND)=554.514 E(ANGL)=202.238 | | E(DIHE)=1973.560 E(IMPR)=97.948 E(VDW )=1104.396 E(ELEC)=-26106.244 | | E(HARM)=0.000 E(CDIH)=1.113 E(NOE )=3.676 E(SANI)=93.075 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-22075.723 grad(E)=1.205 E(BOND)=554.517 E(ANGL)=202.241 | | E(DIHE)=1973.560 E(IMPR)=97.954 E(VDW )=1104.402 E(ELEC)=-26106.260 | | E(HARM)=0.000 E(CDIH)=1.113 E(NOE )=3.676 E(SANI)=93.075 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0000 ----------------------- | Etotal =-22076.435 grad(E)=0.954 E(BOND)=554.468 E(ANGL)=202.162 | | E(DIHE)=1973.537 E(IMPR)=97.859 E(VDW )=1104.646 E(ELEC)=-26106.963 | | E(HARM)=0.000 E(CDIH)=1.113 E(NOE )=3.676 E(SANI)=93.068 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-22077.013 grad(E)=1.309 E(BOND)=554.489 E(ANGL)=202.157 | | E(DIHE)=1973.493 E(IMPR)=98.229 E(VDW )=1105.160 E(ELEC)=-26108.386 | | E(HARM)=0.000 E(CDIH)=1.114 E(NOE )=3.674 E(SANI)=93.056 | ------------------------------------------------------------------------------- NBONDS: found 787723 intra-atom interactions --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-22078.671 grad(E)=1.001 E(BOND)=554.474 E(ANGL)=202.078 | | E(DIHE)=1973.457 E(IMPR)=98.000 E(VDW )=1105.992 E(ELEC)=-26110.490 | | E(HARM)=0.000 E(CDIH)=1.113 E(NOE )=3.675 E(SANI)=93.031 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-22078.817 grad(E)=1.248 E(BOND)=554.587 E(ANGL)=202.204 | | E(DIHE)=1973.444 E(IMPR)=98.124 E(VDW )=1106.339 E(ELEC)=-26111.325 | | E(HARM)=0.000 E(CDIH)=1.112 E(NOE )=3.675 E(SANI)=93.022 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-22077.490 grad(E)=4.699 E(BOND)=554.591 E(ANGL)=202.085 | | E(DIHE)=1973.454 E(IMPR)=100.828 E(VDW )=1107.524 E(ELEC)=-26113.804 | | E(HARM)=0.000 E(CDIH)=1.099 E(NOE )=3.673 E(SANI)=93.060 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-22079.393 grad(E)=1.530 E(BOND)=554.525 E(ANGL)=202.091 | | E(DIHE)=1973.446 E(IMPR)=98.184 E(VDW )=1106.748 E(ELEC)=-26112.206 | | E(HARM)=0.000 E(CDIH)=1.107 E(NOE )=3.674 E(SANI)=93.035 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-22080.364 grad(E)=1.134 E(BOND)=554.427 E(ANGL)=201.875 | | E(DIHE)=1973.418 E(IMPR)=98.004 E(VDW )=1107.187 E(ELEC)=-26113.107 | | E(HARM)=0.000 E(CDIH)=1.101 E(NOE )=3.673 E(SANI)=93.058 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-22081.216 grad(E)=1.117 E(BOND)=554.562 E(ANGL)=201.821 | | E(DIHE)=1973.362 E(IMPR)=98.046 E(VDW )=1108.178 E(ELEC)=-26115.053 | | E(HARM)=0.000 E(CDIH)=1.088 E(NOE )=3.670 E(SANI)=93.109 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0001 ----------------------- | Etotal =-22082.161 grad(E)=1.130 E(BOND)=554.448 E(ANGL)=201.590 | | E(DIHE)=1973.340 E(IMPR)=97.928 E(VDW )=1108.952 E(ELEC)=-26116.331 | | E(HARM)=0.000 E(CDIH)=1.085 E(NOE )=3.665 E(SANI)=93.162 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-22082.163 grad(E)=1.169 E(BOND)=554.447 E(ANGL)=201.586 | | E(DIHE)=1973.340 E(IMPR)=97.949 E(VDW )=1108.983 E(ELEC)=-26116.383 | | E(HARM)=0.000 E(CDIH)=1.085 E(NOE )=3.665 E(SANI)=93.164 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-22083.358 grad(E)=1.164 E(BOND)=554.235 E(ANGL)=201.416 | | E(DIHE)=1973.338 E(IMPR)=97.696 E(VDW )=1109.781 E(ELEC)=-26117.780 | | E(HARM)=0.000 E(CDIH)=1.087 E(NOE )=3.658 E(SANI)=93.210 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-22083.447 grad(E)=1.486 E(BOND)=554.234 E(ANGL)=201.454 | | E(DIHE)=1973.339 E(IMPR)=97.758 E(VDW )=1110.075 E(ELEC)=-26118.278 | | E(HARM)=0.000 E(CDIH)=1.088 E(NOE )=3.655 E(SANI)=93.227 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-22082.906 grad(E)=3.258 E(BOND)=554.249 E(ANGL)=201.628 | | E(DIHE)=1973.338 E(IMPR)=98.906 E(VDW )=1111.264 E(ELEC)=-26120.302 | | E(HARM)=0.000 E(CDIH)=1.090 E(NOE )=3.646 E(SANI)=93.276 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-22083.977 grad(E)=1.109 E(BOND)=554.191 E(ANGL)=201.465 | | E(DIHE)=1973.338 E(IMPR)=97.599 E(VDW )=1110.558 E(ELEC)=-26119.114 | | E(HARM)=0.000 E(CDIH)=1.089 E(NOE )=3.651 E(SANI)=93.247 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0000 ----------------------- | Etotal =-22084.484 grad(E)=0.948 E(BOND)=554.079 E(ANGL)=201.371 | | E(DIHE)=1973.320 E(IMPR)=97.520 E(VDW )=1110.831 E(ELEC)=-26119.593 | | E(HARM)=0.000 E(CDIH)=1.088 E(NOE )=3.649 E(SANI)=93.251 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-22085.541 grad(E)=0.878 E(BOND)=553.972 E(ANGL)=201.481 | | E(DIHE)=1973.243 E(IMPR)=97.431 E(VDW )=1112.138 E(ELEC)=-26121.805 | | E(HARM)=0.000 E(CDIH)=1.085 E(NOE )=3.638 E(SANI)=93.275 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-22086.521 grad(E)=1.443 E(BOND)=553.953 E(ANGL)=201.105 | | E(DIHE)=1973.092 E(IMPR)=97.799 E(VDW )=1113.105 E(ELEC)=-26123.591 | | E(HARM)=0.000 E(CDIH)=1.084 E(NOE )=3.628 E(SANI)=93.306 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-22086.527 grad(E)=1.564 E(BOND)=553.968 E(ANGL)=201.092 | | E(DIHE)=1973.079 E(IMPR)=97.874 E(VDW )=1113.194 E(ELEC)=-26123.754 | | E(HARM)=0.000 E(CDIH)=1.084 E(NOE )=3.627 E(SANI)=93.309 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0000 ----------------------- | Etotal =-22086.982 grad(E)=1.779 E(BOND)=554.182 E(ANGL)=201.084 | | E(DIHE)=1972.966 E(IMPR)=98.089 E(VDW )=1114.290 E(ELEC)=-26125.643 | | E(HARM)=0.000 E(CDIH)=1.082 E(NOE )=3.616 E(SANI)=93.354 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-22087.168 grad(E)=1.067 E(BOND)=554.068 E(ANGL)=201.036 | | E(DIHE)=1973.005 E(IMPR)=97.763 E(VDW )=1113.901 E(ELEC)=-26124.981 | | E(HARM)=0.000 E(CDIH)=1.082 E(NOE )=3.620 E(SANI)=93.338 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0000 ----------------------- | Etotal =-22087.650 grad(E)=0.878 E(BOND)=554.043 E(ANGL)=200.948 | | E(DIHE)=1972.976 E(IMPR)=97.677 E(VDW )=1114.219 E(ELEC)=-26125.559 | | E(HARM)=0.000 E(CDIH)=1.081 E(NOE )=3.617 E(SANI)=93.348 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-22088.236 grad(E)=1.169 E(BOND)=554.099 E(ANGL)=200.854 | | E(DIHE)=1972.900 E(IMPR)=97.913 E(VDW )=1115.144 E(ELEC)=-26127.213 | | E(HARM)=0.000 E(CDIH)=1.077 E(NOE )=3.610 E(SANI)=93.380 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0001 ----------------------- | Etotal =-22089.285 grad(E)=0.992 E(BOND)=554.176 E(ANGL)=200.829 | | E(DIHE)=1972.846 E(IMPR)=97.823 E(VDW )=1116.420 E(ELEC)=-26129.476 | | E(HARM)=0.000 E(CDIH)=1.069 E(NOE )=3.607 E(SANI)=93.422 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-22089.285 grad(E)=0.977 E(BOND)=554.171 E(ANGL)=200.825 | | E(DIHE)=1972.846 E(IMPR)=97.814 E(VDW )=1116.399 E(ELEC)=-26129.438 | | E(HARM)=0.000 E(CDIH)=1.069 E(NOE )=3.607 E(SANI)=93.422 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-22089.773 grad(E)=1.931 E(BOND)=554.151 E(ANGL)=200.619 | | E(DIHE)=1972.772 E(IMPR)=98.178 E(VDW )=1117.291 E(ELEC)=-26130.912 | | E(HARM)=0.000 E(CDIH)=1.065 E(NOE )=3.612 E(SANI)=93.452 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-22089.821 grad(E)=1.492 E(BOND)=554.141 E(ANGL)=200.648 | | E(DIHE)=1972.789 E(IMPR)=97.969 E(VDW )=1117.084 E(ELEC)=-26130.573 | | E(HARM)=0.000 E(CDIH)=1.066 E(NOE )=3.611 E(SANI)=93.445 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0000 ----------------------- | Etotal =-22090.611 grad(E)=0.921 E(BOND)=554.155 E(ANGL)=200.506 | | E(DIHE)=1972.772 E(IMPR)=97.751 E(VDW )=1117.790 E(ELEC)=-26131.733 | | E(HARM)=0.000 E(CDIH)=1.064 E(NOE )=3.616 E(SANI)=93.468 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-22090.839 grad(E)=1.002 E(BOND)=554.257 E(ANGL)=200.497 | | E(DIHE)=1972.759 E(IMPR)=97.815 E(VDW )=1118.437 E(ELEC)=-26132.778 | | E(HARM)=0.000 E(CDIH)=1.063 E(NOE )=3.621 E(SANI)=93.490 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-22091.507 grad(E)=0.793 E(BOND)=554.261 E(ANGL)=200.354 | | E(DIHE)=1972.718 E(IMPR)=97.681 E(VDW )=1119.016 E(ELEC)=-26133.751 | | E(HARM)=0.000 E(CDIH)=1.068 E(NOE )=3.628 E(SANI)=93.518 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-22091.864 grad(E)=1.119 E(BOND)=554.371 E(ANGL)=200.278 | | E(DIHE)=1972.661 E(IMPR)=97.841 E(VDW )=1119.866 E(ELEC)=-26135.154 | | E(HARM)=0.000 E(CDIH)=1.076 E(NOE )=3.637 E(SANI)=93.560 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-22092.773 grad(E)=1.295 E(BOND)=554.614 E(ANGL)=200.256 | | E(DIHE)=1972.575 E(IMPR)=97.804 E(VDW )=1121.357 E(ELEC)=-26137.772 | | E(HARM)=0.000 E(CDIH)=1.093 E(NOE )=3.654 E(SANI)=93.645 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22092.785 grad(E)=1.170 E(BOND)=554.572 E(ANGL)=200.237 | | E(DIHE)=1972.584 E(IMPR)=97.744 E(VDW )=1121.203 E(ELEC)=-26137.505 | | E(HARM)=0.000 E(CDIH)=1.091 E(NOE )=3.652 E(SANI)=93.636 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0001 ----------------------- | Etotal =-22092.495 grad(E)=2.926 E(BOND)=554.826 E(ANGL)=200.313 | | E(DIHE)=1972.529 E(IMPR)=98.702 E(VDW )=1122.622 E(ELEC)=-26139.967 | | E(HARM)=0.000 E(CDIH)=1.098 E(NOE )=3.668 E(SANI)=93.715 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-22093.183 grad(E)=1.149 E(BOND)=554.651 E(ANGL)=200.230 | | E(DIHE)=1972.559 E(IMPR)=97.711 E(VDW )=1121.811 E(ELEC)=-26138.568 | | E(HARM)=0.000 E(CDIH)=1.094 E(NOE )=3.659 E(SANI)=93.670 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0000 ----------------------- | Etotal =-22093.842 grad(E)=0.908 E(BOND)=554.708 E(ANGL)=200.184 | | E(DIHE)=1972.565 E(IMPR)=97.558 E(VDW )=1122.414 E(ELEC)=-26139.725 | | E(HARM)=0.000 E(CDIH)=1.093 E(NOE )=3.665 E(SANI)=93.696 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-22094.577 grad(E)=0.966 E(BOND)=555.120 E(ANGL)=200.432 | | E(DIHE)=1972.585 E(IMPR)=97.499 E(VDW )=1124.048 E(ELEC)=-26142.797 | | E(HARM)=0.000 E(CDIH)=1.090 E(NOE )=3.682 E(SANI)=93.765 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-22095.882 grad(E)=0.875 E(BOND)=555.356 E(ANGL)=200.312 | | E(DIHE)=1972.527 E(IMPR)=97.491 E(VDW )=1125.537 E(ELEC)=-26145.695 | | E(HARM)=0.000 E(CDIH)=1.079 E(NOE )=3.693 E(SANI)=93.818 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-22096.132 grad(E)=1.231 E(BOND)=555.667 E(ANGL)=200.448 | | E(DIHE)=1972.492 E(IMPR)=97.714 E(VDW )=1126.556 E(ELEC)=-26147.636 | | E(HARM)=0.000 E(CDIH)=1.072 E(NOE )=3.701 E(SANI)=93.854 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0001 ----------------------- | Etotal =-22094.802 grad(E)=4.227 E(BOND)=556.255 E(ANGL)=200.733 | | E(DIHE)=1972.403 E(IMPR)=100.080 E(VDW )=1129.188 E(ELEC)=-26152.206 | | E(HARM)=0.000 E(CDIH)=1.066 E(NOE )=3.718 E(SANI)=93.962 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-22096.677 grad(E)=1.321 E(BOND)=555.797 E(ANGL)=200.451 | | E(DIHE)=1972.459 E(IMPR)=97.719 E(VDW )=1127.465 E(ELEC)=-26149.236 | | E(HARM)=0.000 E(CDIH)=1.070 E(NOE )=3.707 E(SANI)=93.892 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0000 ----------------------- | Etotal =-22097.393 grad(E)=0.916 E(BOND)=555.840 E(ANGL)=200.340 | | E(DIHE)=1972.399 E(IMPR)=97.694 E(VDW )=1128.406 E(ELEC)=-26150.782 | | E(HARM)=0.000 E(CDIH)=1.071 E(NOE )=3.712 E(SANI)=93.927 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-22097.472 grad(E)=1.132 E(BOND)=555.893 E(ANGL)=200.330 | | E(DIHE)=1972.372 E(IMPR)=97.855 E(VDW )=1128.844 E(ELEC)=-26151.495 | | E(HARM)=0.000 E(CDIH)=1.072 E(NOE )=3.714 E(SANI)=93.943 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-22098.277 grad(E)=0.754 E(BOND)=555.894 E(ANGL)=200.192 | | E(DIHE)=1972.316 E(IMPR)=97.774 E(VDW )=1129.817 E(ELEC)=-26153.031 | | E(HARM)=0.000 E(CDIH)=1.076 E(NOE )=3.720 E(SANI)=93.966 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-22098.460 grad(E)=0.887 E(BOND)=555.983 E(ANGL)=200.201 | | E(DIHE)=1972.275 E(IMPR)=97.926 E(VDW )=1130.562 E(ELEC)=-26154.193 | | E(HARM)=0.000 E(CDIH)=1.079 E(NOE )=3.725 E(SANI)=93.984 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0001 ----------------------- | Etotal =-22099.209 grad(E)=0.988 E(BOND)=555.868 E(ANGL)=200.083 | | E(DIHE)=1972.200 E(IMPR)=97.965 E(VDW )=1131.471 E(ELEC)=-26155.599 | | E(HARM)=0.000 E(CDIH)=1.081 E(NOE )=3.733 E(SANI)=93.990 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-22099.318 grad(E)=1.392 E(BOND)=555.864 E(ANGL)=200.095 | | E(DIHE)=1972.160 E(IMPR)=98.148 E(VDW )=1131.978 E(ELEC)=-26156.376 | | E(HARM)=0.000 E(CDIH)=1.082 E(NOE )=3.737 E(SANI)=93.993 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-22099.455 grad(E)=1.992 E(BOND)=555.920 E(ANGL)=200.328 | | E(DIHE)=1972.050 E(IMPR)=98.533 E(VDW )=1133.380 E(ELEC)=-26158.505 | | E(HARM)=0.000 E(CDIH)=1.086 E(NOE )=3.750 E(SANI)=94.004 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-22099.784 grad(E)=0.956 E(BOND)=555.858 E(ANGL)=200.176 | | E(DIHE)=1972.099 E(IMPR)=98.053 E(VDW )=1132.736 E(ELEC)=-26157.532 | | E(HARM)=0.000 E(CDIH)=1.084 E(NOE )=3.744 E(SANI)=93.999 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0000 ----------------------- | Etotal =-22100.143 grad(E)=0.841 E(BOND)=555.825 E(ANGL)=200.170 | | E(DIHE)=1972.096 E(IMPR)=98.001 E(VDW )=1133.035 E(ELEC)=-26158.098 | | E(HARM)=0.000 E(CDIH)=1.086 E(NOE )=3.746 E(SANI)=93.996 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-22100.883 grad(E)=1.157 E(BOND)=555.868 E(ANGL)=200.385 | | E(DIHE)=1972.086 E(IMPR)=98.209 E(VDW )=1134.423 E(ELEC)=-26160.689 | | E(HARM)=0.000 E(CDIH)=1.092 E(NOE )=3.758 E(SANI)=93.986 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0001 ----------------------- | Etotal =-22101.775 grad(E)=1.389 E(BOND)=556.195 E(ANGL)=200.770 | | E(DIHE)=1972.082 E(IMPR)=98.178 E(VDW )=1136.208 E(ELEC)=-26164.011 | | E(HARM)=0.000 E(CDIH)=1.096 E(NOE )=3.771 E(SANI)=93.936 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-22101.807 grad(E)=1.178 E(BOND)=556.116 E(ANGL)=200.677 | | E(DIHE)=1972.082 E(IMPR)=98.071 E(VDW )=1135.922 E(ELEC)=-26163.485 | | E(HARM)=0.000 E(CDIH)=1.096 E(NOE )=3.769 E(SANI)=93.944 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-22102.027 grad(E)=2.571 E(BOND)=556.352 E(ANGL)=200.929 | | E(DIHE)=1972.082 E(IMPR)=98.716 E(VDW )=1137.425 E(ELEC)=-26166.288 | | E(HARM)=0.000 E(CDIH)=1.088 E(NOE )=3.778 E(SANI)=93.891 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-22102.332 grad(E)=1.419 E(BOND)=556.219 E(ANGL)=200.782 | | E(DIHE)=1972.081 E(IMPR)=98.111 E(VDW )=1136.771 E(ELEC)=-26165.075 | | E(HARM)=0.000 E(CDIH)=1.091 E(NOE )=3.774 E(SANI)=93.914 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0000 ----------------------- | Etotal =-22103.178 grad(E)=0.993 E(BOND)=556.314 E(ANGL)=200.875 | | E(DIHE)=1972.028 E(IMPR)=97.925 E(VDW )=1137.627 E(ELEC)=-26166.685 | | E(HARM)=0.000 E(CDIH)=1.084 E(NOE )=3.779 E(SANI)=93.877 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-22103.682 grad(E)=1.007 E(BOND)=556.659 E(ANGL)=201.270 | | E(DIHE)=1971.948 E(IMPR)=97.990 E(VDW )=1138.997 E(ELEC)=-26169.224 | | E(HARM)=0.000 E(CDIH)=1.072 E(NOE )=3.786 E(SANI)=93.820 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-22104.718 grad(E)=0.836 E(BOND)=556.639 E(ANGL)=201.169 | | E(DIHE)=1971.918 E(IMPR)=97.889 E(VDW )=1140.037 E(ELEC)=-26170.978 | | E(HARM)=0.000 E(CDIH)=1.059 E(NOE )=3.790 E(SANI)=93.760 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-22105.593 grad(E)=1.235 E(BOND)=556.993 E(ANGL)=201.421 | | E(DIHE)=1971.862 E(IMPR)=98.062 E(VDW )=1142.263 E(ELEC)=-26174.662 | | E(HARM)=0.000 E(CDIH)=1.033 E(NOE )=3.799 E(SANI)=93.636 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-22105.538 grad(E)=3.509 E(BOND)=557.318 E(ANGL)=201.608 | | E(DIHE)=1971.830 E(IMPR)=99.924 E(VDW )=1145.588 E(ELEC)=-26180.119 | | E(HARM)=0.000 E(CDIH)=1.028 E(NOE )=3.814 E(SANI)=93.470 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-22106.535 grad(E)=1.666 E(BOND)=557.063 E(ANGL)=201.409 | | E(DIHE)=1971.843 E(IMPR)=98.223 E(VDW )=1143.885 E(ELEC)=-26177.348 | | E(HARM)=0.000 E(CDIH)=1.030 E(NOE )=3.807 E(SANI)=93.553 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0000 ----------------------- | Etotal =-22107.550 grad(E)=1.410 E(BOND)=557.076 E(ANGL)=201.432 | | E(DIHE)=1971.861 E(IMPR)=98.216 E(VDW )=1145.513 E(ELEC)=-26179.979 | | E(HARM)=0.000 E(CDIH)=1.034 E(NOE )=3.814 E(SANI)=93.484 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22107.556 grad(E)=1.511 E(BOND)=557.086 E(ANGL)=201.445 | | E(DIHE)=1971.863 E(IMPR)=98.272 E(VDW )=1145.651 E(ELEC)=-26180.198 | | E(HARM)=0.000 E(CDIH)=1.034 E(NOE )=3.814 E(SANI)=93.478 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0000 ----------------------- | Etotal =-22108.814 grad(E)=1.007 E(BOND)=557.108 E(ANGL)=201.494 | | E(DIHE)=1971.807 E(IMPR)=97.952 E(VDW )=1147.101 E(ELEC)=-26182.564 | | E(HARM)=0.000 E(CDIH)=1.039 E(NOE )=3.820 E(SANI)=93.430 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-22109.283 grad(E)=1.153 E(BOND)=557.320 E(ANGL)=201.781 | | E(DIHE)=1971.750 E(IMPR)=98.053 E(VDW )=1148.712 E(ELEC)=-26185.149 | | E(HARM)=0.000 E(CDIH)=1.045 E(NOE )=3.826 E(SANI)=93.379 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-22110.673 grad(E)=1.160 E(BOND)=557.462 E(ANGL)=201.679 | | E(DIHE)=1971.712 E(IMPR)=97.869 E(VDW )=1150.440 E(ELEC)=-26188.040 | | E(HARM)=0.000 E(CDIH)=1.037 E(NOE )=3.827 E(SANI)=93.342 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-22111.083 grad(E)=1.866 E(BOND)=557.797 E(ANGL)=201.834 | | E(DIHE)=1971.683 E(IMPR)=98.078 E(VDW )=1152.050 E(ELEC)=-26190.693 | | E(HARM)=0.000 E(CDIH)=1.030 E(NOE )=3.828 E(SANI)=93.310 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0001 ----------------------- | Etotal =-22110.812 grad(E)=3.303 E(BOND)=558.962 E(ANGL)=202.484 | | E(DIHE)=1971.573 E(IMPR)=98.892 E(VDW )=1155.502 E(ELEC)=-26196.317 | | E(HARM)=0.000 E(CDIH)=1.018 E(NOE )=3.824 E(SANI)=93.248 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-22111.921 grad(E)=1.251 E(BOND)=558.245 E(ANGL)=202.029 | | E(DIHE)=1971.630 E(IMPR)=97.710 E(VDW )=1153.639 E(ELEC)=-26193.304 | | E(HARM)=0.000 E(CDIH)=1.024 E(NOE )=3.826 E(SANI)=93.281 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0000 ----------------------- | Etotal =-22112.529 grad(E)=1.028 E(BOND)=558.409 E(ANGL)=201.962 | | E(DIHE)=1971.609 E(IMPR)=97.574 E(VDW )=1154.293 E(ELEC)=-26194.485 | | E(HARM)=0.000 E(CDIH)=1.025 E(NOE )=3.822 E(SANI)=93.262 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-22113.276 grad(E)=1.353 E(BOND)=559.047 E(ANGL)=201.974 | | E(DIHE)=1971.553 E(IMPR)=97.794 E(VDW )=1156.208 E(ELEC)=-26197.900 | | E(HARM)=0.000 E(CDIH)=1.028 E(NOE )=3.810 E(SANI)=93.210 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-22114.682 grad(E)=1.021 E(BOND)=559.995 E(ANGL)=202.166 | | E(DIHE)=1971.426 E(IMPR)=97.521 E(VDW )=1158.791 E(ELEC)=-26202.533 | | E(HARM)=0.000 E(CDIH)=1.040 E(NOE )=3.782 E(SANI)=93.130 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-22114.683 grad(E)=1.051 E(BOND)=560.041 E(ANGL)=202.186 | | E(DIHE)=1971.422 E(IMPR)=97.538 E(VDW )=1158.891 E(ELEC)=-26202.711 | | E(HARM)=0.000 E(CDIH)=1.041 E(NOE )=3.781 E(SANI)=93.127 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0001 ----------------------- | Etotal =-22115.765 grad(E)=1.236 E(BOND)=560.234 E(ANGL)=202.183 | | E(DIHE)=1971.378 E(IMPR)=97.556 E(VDW )=1160.340 E(ELEC)=-26205.336 | | E(HARM)=0.000 E(CDIH)=1.042 E(NOE )=3.756 E(SANI)=93.082 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-22115.946 grad(E)=1.820 E(BOND)=560.455 E(ANGL)=202.296 | | E(DIHE)=1971.353 E(IMPR)=97.815 E(VDW )=1161.233 E(ELEC)=-26206.935 | | E(HARM)=0.000 E(CDIH)=1.044 E(NOE )=3.740 E(SANI)=93.055 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0000 ----------------------- | Etotal =-22116.491 grad(E)=1.837 E(BOND)=561.168 E(ANGL)=202.761 | | E(DIHE)=1971.293 E(IMPR)=97.972 E(VDW )=1163.642 E(ELEC)=-26211.060 | | E(HARM)=0.000 E(CDIH)=1.043 E(NOE )=3.699 E(SANI)=92.989 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-22116.751 grad(E)=1.038 E(BOND)=560.851 E(ANGL)=202.530 | | E(DIHE)=1971.313 E(IMPR)=97.586 E(VDW )=1162.762 E(ELEC)=-26209.564 | | E(HARM)=0.000 E(CDIH)=1.043 E(NOE )=3.714 E(SANI)=93.013 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0000 ----------------------- | Etotal =-22117.180 grad(E)=0.940 E(BOND)=560.822 E(ANGL)=202.446 | | E(DIHE)=1971.296 E(IMPR)=97.543 E(VDW )=1163.204 E(ELEC)=-26210.242 | | E(HARM)=0.000 E(CDIH)=1.041 E(NOE )=3.707 E(SANI)=93.004 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-22118.547 grad(E)=1.146 E(BOND)=561.077 E(ANGL)=202.462 | | E(DIHE)=1971.183 E(IMPR)=97.717 E(VDW )=1166.284 E(ELEC)=-26214.905 | | E(HARM)=0.000 E(CDIH)=1.023 E(NOE )=3.664 E(SANI)=92.946 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-22118.556 grad(E)=3.563 E(BOND)=561.063 E(ANGL)=202.451 | | E(DIHE)=1971.178 E(IMPR)=99.529 E(VDW )=1169.740 E(ELEC)=-26220.026 | | E(HARM)=0.000 E(CDIH)=1.032 E(NOE )=3.624 E(SANI)=92.855 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-22119.448 grad(E)=1.747 E(BOND)=560.980 E(ANGL)=202.351 | | E(DIHE)=1971.179 E(IMPR)=97.938 E(VDW )=1168.002 E(ELEC)=-26217.469 | | E(HARM)=0.000 E(CDIH)=1.028 E(NOE )=3.643 E(SANI)=92.900 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0000 ----------------------- | Etotal =-22120.548 grad(E)=1.247 E(BOND)=560.880 E(ANGL)=202.323 | | E(DIHE)=1971.161 E(IMPR)=97.765 E(VDW )=1169.723 E(ELEC)=-26219.918 | | E(HARM)=0.000 E(CDIH)=1.036 E(NOE )=3.625 E(SANI)=92.857 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-22120.604 grad(E)=1.487 E(BOND)=560.888 E(ANGL)=202.359 | | E(DIHE)=1971.157 E(IMPR)=97.884 E(VDW )=1170.216 E(ELEC)=-26220.613 | | E(HARM)=0.000 E(CDIH)=1.039 E(NOE )=3.620 E(SANI)=92.845 | ------------------------------------------------------------------------------- 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: 5788 atoms have been selected out of 5788 SELRPN: 5788 atoms have been selected out of 5788 IGROup> end CNSsolve> CNSsolve> {* -- final minimization: -- *} CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 17340 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10558 exclusions and 5857 interactions(1-4) NBONDS: found 789101 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16782.689 grad(E)=15.399 E(BOND)=560.888 E(ANGL)=202.359 | | E(DIHE)=2628.210 E(IMPR)=97.884 E(VDW )=5851.078 E(ELEC)=-26220.613 | | E(HARM)=0.000 E(CDIH)=1.039 E(NOE )=3.620 E(SANI)=92.845 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16798.013 grad(E)=15.242 E(BOND)=561.249 E(ANGL)=203.070 | | E(DIHE)=2628.132 E(IMPR)=97.850 E(VDW )=5832.038 E(ELEC)=-26217.859 | | E(HARM)=0.000 E(CDIH)=1.038 E(NOE )=3.623 E(SANI)=92.845 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-16928.771 grad(E)=14.023 E(BOND)=567.086 E(ANGL)=211.937 | | E(DIHE)=2627.450 E(IMPR)=98.357 E(VDW )=5661.906 E(ELEC)=-26193.048 | | E(HARM)=0.000 E(CDIH)=1.035 E(NOE )=3.654 E(SANI)=92.850 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17534.195 grad(E)=23.597 E(BOND)=863.593 E(ANGL)=526.999 | | E(DIHE)=2622.249 E(IMPR)=179.481 E(VDW )=4126.516 E(ELEC)=-25951.260 | | E(HARM)=0.000 E(CDIH)=1.139 E(NOE )=4.022 E(SANI)=93.067 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16456.117 grad(E)=96.212 E(BOND)=1386.814 E(ANGL)=703.606 | | E(DIHE)=2621.892 E(IMPR)=1776.725 E(VDW )=2582.977 E(ELEC)=-25627.781 | | E(HARM)=0.000 E(CDIH)=1.153 E(NOE )=4.682 E(SANI)=93.815 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-17737.524 grad(E)=25.822 E(BOND)=971.369 E(ANGL)=556.857 | | E(DIHE)=2621.995 E(IMPR)=191.761 E(VDW )=3686.290 E(ELEC)=-25864.340 | | E(HARM)=0.000 E(CDIH)=1.115 E(NOE )=4.185 E(SANI)=93.244 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-18058.185 grad(E)=17.665 E(BOND)=1052.006 E(ANGL)=503.227 | | E(DIHE)=2623.545 E(IMPR)=166.292 E(VDW )=3268.652 E(ELEC)=-25770.850 | | E(HARM)=0.000 E(CDIH)=1.088 E(NOE )=4.386 E(SANI)=93.469 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-18230.034 grad(E)=22.288 E(BOND)=1230.349 E(ANGL)=493.416 | | E(DIHE)=2626.301 E(IMPR)=256.435 E(VDW )=2699.668 E(ELEC)=-25635.888 | | E(HARM)=0.000 E(CDIH)=1.144 E(NOE )=4.705 E(SANI)=93.837 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-18642.843 grad(E)=17.525 E(BOND)=1379.061 E(ANGL)=488.855 | | E(DIHE)=2628.831 E(IMPR)=182.509 E(VDW )=2041.839 E(ELEC)=-25464.514 | | E(HARM)=0.000 E(CDIH)=1.199 E(NOE )=5.185 E(SANI)=94.192 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-18650.596 grad(E)=19.992 E(BOND)=1408.828 E(ANGL)=499.371 | | E(DIHE)=2629.288 E(IMPR)=205.580 E(VDW )=1943.229 E(ELEC)=-25437.628 | | E(HARM)=0.000 E(CDIH)=1.213 E(NOE )=5.267 E(SANI)=94.256 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-19127.577 grad(E)=21.222 E(BOND)=1351.940 E(ANGL)=515.479 | | E(DIHE)=2627.572 E(IMPR)=209.887 E(VDW )=1340.450 E(ELEC)=-25274.156 | | E(HARM)=0.000 E(CDIH)=1.214 E(NOE )=5.758 E(SANI)=94.278 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-19227.094 grad(E)=33.337 E(BOND)=1347.956 E(ANGL)=614.504 | | E(DIHE)=2626.725 E(IMPR)=305.908 E(VDW )=934.630 E(ELEC)=-25158.799 | | E(HARM)=0.000 E(CDIH)=1.473 E(NOE )=6.147 E(SANI)=94.362 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-19211.660 grad(E)=54.231 E(BOND)=1323.038 E(ANGL)=1003.010 | | E(DIHE)=2624.628 E(IMPR)=566.892 E(VDW )=29.676 E(ELEC)=-24863.236 | | E(HARM)=0.000 E(CDIH)=2.539 E(NOE )=7.158 E(SANI)=94.635 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-19512.085 grad(E)=21.040 E(BOND)=1316.102 E(ANGL)=766.242 | | E(DIHE)=2625.503 E(IMPR)=211.303 E(VDW )=478.999 E(ELEC)=-25013.206 | | E(HARM)=0.000 E(CDIH)=1.892 E(NOE )=6.620 E(SANI)=94.461 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-19717.530 grad(E)=17.987 E(BOND)=1251.097 E(ANGL)=755.342 | | E(DIHE)=2624.945 E(IMPR)=183.713 E(VDW )=303.462 E(ELEC)=-24939.147 | | E(HARM)=0.000 E(CDIH)=1.800 E(NOE )=6.786 E(SANI)=94.474 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-20159.858 grad(E)=26.302 E(BOND)=1073.676 E(ANGL)=806.057 | | E(DIHE)=2624.397 E(IMPR)=304.938 E(VDW )=-480.566 E(ELEC)=-24592.245 | | E(HARM)=0.000 E(CDIH)=1.492 E(NOE )=7.664 E(SANI)=94.728 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-20596.805 grad(E)=34.037 E(BOND)=1018.317 E(ANGL)=798.197 | | E(DIHE)=2627.782 E(IMPR)=347.421 E(VDW )=-1358.533 E(ELEC)=-24135.999 | | E(HARM)=0.000 E(CDIH)=1.589 E(NOE )=8.714 E(SANI)=95.707 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20647.439 grad(E)=25.016 E(BOND)=1001.603 E(ANGL)=780.423 | | E(DIHE)=2626.802 E(IMPR)=239.843 E(VDW )=-1155.644 E(ELEC)=-24245.878 | | E(HARM)=0.000 E(CDIH)=1.550 E(NOE )=8.439 E(SANI)=95.424 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-20556.449 grad(E)=55.339 E(BOND)=951.289 E(ANGL)=680.125 | | E(DIHE)=2627.818 E(IMPR)=613.917 E(VDW )=-1570.297 E(ELEC)=-23966.558 | | E(HARM)=0.000 E(CDIH)=2.147 E(NOE )=8.841 E(SANI)=96.270 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-20835.500 grad(E)=22.220 E(BOND)=952.121 E(ANGL)=717.139 | | E(DIHE)=2627.143 E(IMPR)=228.417 E(VDW )=-1345.591 E(ELEC)=-24120.898 | | E(HARM)=0.000 E(CDIH)=1.791 E(NOE )=8.610 E(SANI)=95.768 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-21071.297 grad(E)=12.224 E(BOND)=915.888 E(ANGL)=661.621 | | E(DIHE)=2627.193 E(IMPR)=164.283 E(VDW )=-1534.813 E(ELEC)=-24012.495 | | E(HARM)=0.000 E(CDIH)=2.262 E(NOE )=8.681 E(SANI)=96.081 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21144.103 grad(E)=12.301 E(BOND)=911.252 E(ANGL)=651.024 | | E(DIHE)=2627.627 E(IMPR)=175.630 E(VDW )=-1706.564 E(ELEC)=-23911.086 | | E(HARM)=0.000 E(CDIH)=2.828 E(NOE )=8.755 E(SANI)=96.432 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-21269.221 grad(E)=14.159 E(BOND)=880.689 E(ANGL)=637.706 | | E(DIHE)=2626.568 E(IMPR)=172.564 E(VDW )=-1845.093 E(ELEC)=-23849.833 | | E(HARM)=0.000 E(CDIH)=3.027 E(NOE )=8.639 E(SANI)=96.513 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21295.577 grad(E)=22.307 E(BOND)=867.408 E(ANGL)=641.742 | | E(DIHE)=2625.893 E(IMPR)=209.135 E(VDW )=-1941.859 E(ELEC)=-23806.246 | | E(HARM)=0.000 E(CDIH)=3.180 E(NOE )=8.561 E(SANI)=96.608 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-21441.164 grad(E)=14.024 E(BOND)=837.586 E(ANGL)=649.662 | | E(DIHE)=2626.130 E(IMPR)=170.912 E(VDW )=-2111.472 E(ELEC)=-23722.473 | | E(HARM)=0.000 E(CDIH)=3.315 E(NOE )=8.239 E(SANI)=96.938 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21441.404 grad(E)=13.607 E(BOND)=837.792 E(ANGL)=648.211 | | E(DIHE)=2626.111 E(IMPR)=168.789 E(VDW )=-2105.063 E(ELEC)=-23725.724 | | E(HARM)=0.000 E(CDIH)=3.309 E(NOE )=8.251 E(SANI)=96.921 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21549.652 grad(E)=11.587 E(BOND)=818.424 E(ANGL)=622.818 | | E(DIHE)=2626.049 E(IMPR)=159.960 E(VDW )=-2181.481 E(ELEC)=-23703.841 | | E(HARM)=0.000 E(CDIH)=3.128 E(NOE )=8.173 E(SANI)=97.119 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-21758.038 grad(E)=18.439 E(BOND)=794.944 E(ANGL)=594.103 | | E(DIHE)=2626.297 E(IMPR)=222.445 E(VDW )=-2494.271 E(ELEC)=-23610.121 | | E(HARM)=0.000 E(CDIH)=2.536 E(NOE )=7.891 E(SANI)=98.138 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-21829.651 grad(E)=32.663 E(BOND)=876.954 E(ANGL)=681.994 | | E(DIHE)=2624.582 E(IMPR)=335.622 E(VDW )=-3056.507 E(ELEC)=-23403.596 | | E(HARM)=0.000 E(CDIH)=2.838 E(NOE )=7.446 E(SANI)=101.016 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21936.074 grad(E)=16.632 E(BOND)=820.353 E(ANGL)=625.672 | | E(DIHE)=2625.224 E(IMPR)=198.004 E(VDW )=-2821.638 E(ELEC)=-23493.632 | | E(HARM)=0.000 E(CDIH)=2.692 E(NOE )=7.600 E(SANI)=99.651 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-22070.761 grad(E)=19.934 E(BOND)=833.886 E(ANGL)=602.449 | | E(DIHE)=2625.506 E(IMPR)=234.816 E(VDW )=-3040.181 E(ELEC)=-23438.576 | | E(HARM)=0.000 E(CDIH)=3.208 E(NOE )=7.487 E(SANI)=100.645 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-22071.253 grad(E)=18.799 E(BOND)=831.996 E(ANGL)=602.629 | | E(DIHE)=2625.476 E(IMPR)=227.139 E(VDW )=-3028.039 E(ELEC)=-23441.707 | | E(HARM)=0.000 E(CDIH)=3.175 E(NOE )=7.493 E(SANI)=100.586 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-22215.205 grad(E)=14.203 E(BOND)=867.592 E(ANGL)=593.602 | | E(DIHE)=2625.809 E(IMPR)=204.372 E(VDW )=-3222.137 E(ELEC)=-23397.065 | | E(HARM)=0.000 E(CDIH)=3.899 E(NOE )=7.405 E(SANI)=101.317 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22215.781 grad(E)=15.091 E(BOND)=871.885 E(ANGL)=595.026 | | E(DIHE)=2625.851 E(IMPR)=207.681 E(VDW )=-3234.888 E(ELEC)=-23394.060 | | E(HARM)=0.000 E(CDIH)=3.956 E(NOE )=7.400 E(SANI)=101.370 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-22344.831 grad(E)=9.815 E(BOND)=888.777 E(ANGL)=587.249 | | E(DIHE)=2626.050 E(IMPR)=182.954 E(VDW )=-3422.223 E(ELEC)=-23321.017 | | E(HARM)=0.000 E(CDIH)=4.244 E(NOE )=7.268 E(SANI)=101.867 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-22366.253 grad(E)=12.906 E(BOND)=908.251 E(ANGL)=592.600 | | E(DIHE)=2626.301 E(IMPR)=201.114 E(VDW )=-3531.461 E(ELEC)=-23276.889 | | E(HARM)=0.000 E(CDIH)=4.446 E(NOE )=7.197 E(SANI)=102.189 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-22538.875 grad(E)=9.373 E(BOND)=907.466 E(ANGL)=561.884 | | E(DIHE)=2626.815 E(IMPR)=176.885 E(VDW )=-3723.053 E(ELEC)=-23201.934 | | E(HARM)=0.000 E(CDIH)=3.855 E(NOE )=7.141 E(SANI)=102.067 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-22631.000 grad(E)=13.058 E(BOND)=951.633 E(ANGL)=566.658 | | E(DIHE)=2627.945 E(IMPR)=188.979 E(VDW )=-3983.680 E(ELEC)=-23094.836 | | E(HARM)=0.000 E(CDIH)=3.141 E(NOE )=7.078 E(SANI)=102.082 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-22584.717 grad(E)=49.327 E(BOND)=913.640 E(ANGL)=605.194 | | E(DIHE)=2626.665 E(IMPR)=511.553 E(VDW )=-4498.281 E(ELEC)=-22857.347 | | E(HARM)=0.000 E(CDIH)=3.361 E(NOE )=7.276 E(SANI)=103.221 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-22751.452 grad(E)=21.895 E(BOND)=923.968 E(ANGL)=571.108 | | E(DIHE)=2627.219 E(IMPR)=223.622 E(VDW )=-4223.661 E(ELEC)=-22986.653 | | E(HARM)=0.000 E(CDIH)=3.237 E(NOE )=7.159 E(SANI)=102.550 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0000 ----------------------- | Etotal =-22933.144 grad(E)=13.533 E(BOND)=889.508 E(ANGL)=588.193 | | E(DIHE)=2626.439 E(IMPR)=190.009 E(VDW )=-4469.469 E(ELEC)=-22871.902 | | E(HARM)=0.000 E(CDIH)=3.550 E(NOE )=7.296 E(SANI)=103.232 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22998.266 grad(E)=15.739 E(BOND)=875.102 E(ANGL)=633.758 | | E(DIHE)=2625.896 E(IMPR)=220.013 E(VDW )=-4716.672 E(ELEC)=-22751.761 | | E(HARM)=0.000 E(CDIH)=3.909 E(NOE )=7.462 E(SANI)=104.028 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-23180.099 grad(E)=11.542 E(BOND)=843.798 E(ANGL)=641.301 | | E(DIHE)=2626.797 E(IMPR)=189.621 E(VDW )=-4967.093 E(ELEC)=-22631.580 | | E(HARM)=0.000 E(CDIH)=4.338 E(NOE )=7.722 E(SANI)=104.998 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-23223.601 grad(E)=16.446 E(BOND)=832.919 E(ANGL)=660.423 | | E(DIHE)=2627.634 E(IMPR)=230.002 E(VDW )=-5154.850 E(ELEC)=-22538.173 | | E(HARM)=0.000 E(CDIH)=4.699 E(NOE )=7.944 E(SANI)=105.801 | ------------------------------------------------------------------------------- NBONDS: found 784149 intra-atom interactions --------------- cycle= 45 ------ stepsize= 0.0001 ----------------------- | Etotal =-23489.727 grad(E)=17.832 E(BOND)=800.197 E(ANGL)=637.881 | | E(DIHE)=2630.643 E(IMPR)=215.775 E(VDW )=-5577.136 E(ELEC)=-22317.821 | | E(HARM)=0.000 E(CDIH)=4.800 E(NOE )=8.524 E(SANI)=107.409 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-23498.980 grad(E)=21.501 E(BOND)=803.085 E(ANGL)=643.217 | | E(DIHE)=2631.443 E(IMPR)=237.621 E(VDW )=-5666.868 E(ELEC)=-22268.788 | | E(HARM)=0.000 E(CDIH)=4.832 E(NOE )=8.667 E(SANI)=107.810 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0001 ----------------------- | Etotal =-23386.341 grad(E)=43.502 E(BOND)=845.266 E(ANGL)=684.646 | | E(DIHE)=2634.486 E(IMPR)=476.706 E(VDW )=-6148.875 E(ELEC)=-22002.264 | | E(HARM)=0.000 E(CDIH)=4.596 E(NOE )=9.498 E(SANI)=109.599 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-23612.928 grad(E)=13.177 E(BOND)=807.838 E(ANGL)=647.801 | | E(DIHE)=2632.572 E(IMPR)=206.974 E(VDW )=-5871.771 E(ELEC)=-22158.544 | | E(HARM)=0.000 E(CDIH)=4.720 E(NOE )=8.992 E(SANI)=108.492 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0000 ----------------------- | Etotal =-23689.280 grad(E)=10.813 E(BOND)=798.851 E(ANGL)=637.364 | | E(DIHE)=2631.934 E(IMPR)=194.167 E(VDW )=-5952.873 E(ELEC)=-22120.826 | | E(HARM)=0.000 E(CDIH)=4.557 E(NOE )=9.097 E(SANI)=108.449 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-23827.650 grad(E)=11.079 E(BOND)=803.477 E(ANGL)=651.171 | | E(DIHE)=2630.326 E(IMPR)=202.522 E(VDW )=-6268.819 E(ELEC)=-21968.284 | | E(HARM)=0.000 E(CDIH)=3.984 E(NOE )=9.563 E(SANI)=108.409 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0001 ----------------------- | Etotal =-23881.169 grad(E)=22.805 E(BOND)=810.728 E(ANGL)=696.817 | | E(DIHE)=2631.067 E(IMPR)=271.386 E(VDW )=-6519.551 E(ELEC)=-21894.333 | | E(HARM)=0.000 E(CDIH)=4.493 E(NOE )=10.027 E(SANI)=108.197 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-23915.298 grad(E)=13.657 E(BOND)=799.279 E(ANGL)=667.890 | | E(DIHE)=2630.699 E(IMPR)=212.449 E(VDW )=-6425.212 E(ELEC)=-21922.764 | | E(HARM)=0.000 E(CDIH)=4.279 E(NOE )=9.837 E(SANI)=108.246 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-24023.212 grad(E)=12.066 E(BOND)=775.753 E(ANGL)=680.436 | | E(DIHE)=2630.679 E(IMPR)=211.049 E(VDW )=-6590.721 E(ELEC)=-21853.922 | | E(HARM)=0.000 E(CDIH)=4.912 E(NOE )=10.068 E(SANI)=108.534 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-24029.285 grad(E)=15.400 E(BOND)=772.964 E(ANGL)=689.595 | | E(DIHE)=2630.735 E(IMPR)=225.992 E(VDW )=-6639.137 E(ELEC)=-21833.325 | | E(HARM)=0.000 E(CDIH)=5.119 E(NOE )=10.143 E(SANI)=108.629 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-24112.585 grad(E)=16.544 E(BOND)=762.022 E(ANGL)=724.525 | | E(DIHE)=2632.035 E(IMPR)=230.575 E(VDW )=-6854.863 E(ELEC)=-21732.600 | | E(HARM)=0.000 E(CDIH)=5.972 E(NOE )=10.552 E(SANI)=109.197 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-24119.130 grad(E)=12.571 E(BOND)=761.131 E(ANGL)=713.525 | | E(DIHE)=2631.712 E(IMPR)=213.215 E(VDW )=-6810.079 E(ELEC)=-21753.944 | | E(HARM)=0.000 E(CDIH)=5.781 E(NOE )=10.460 E(SANI)=109.070 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0000 ----------------------- | Etotal =-24198.659 grad(E)=9.427 E(BOND)=756.091 E(ANGL)=702.056 | | E(DIHE)=2631.976 E(IMPR)=203.659 E(VDW )=-6898.062 E(ELEC)=-21720.096 | | E(HARM)=0.000 E(CDIH)=5.809 E(NOE )=10.766 E(SANI)=109.144 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-24221.544 grad(E)=12.743 E(BOND)=760.666 E(ANGL)=700.186 | | E(DIHE)=2632.295 E(IMPR)=223.443 E(VDW )=-6974.492 E(ELEC)=-21689.785 | | E(HARM)=0.000 E(CDIH)=5.838 E(NOE )=11.058 E(SANI)=109.247 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-24351.163 grad(E)=8.216 E(BOND)=762.907 E(ANGL)=673.672 | | E(DIHE)=2632.776 E(IMPR)=193.209 E(VDW )=-7122.297 E(ELEC)=-21618.103 | | E(HARM)=0.000 E(CDIH)=5.722 E(NOE )=11.652 E(SANI)=109.298 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-24361.061 grad(E)=10.445 E(BOND)=771.830 E(ANGL)=673.360 | | E(DIHE)=2633.044 E(IMPR)=199.886 E(VDW )=-7173.996 E(ELEC)=-21592.101 | | E(HARM)=0.000 E(CDIH)=5.687 E(NOE )=11.881 E(SANI)=109.348 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-24356.641 grad(E)=27.632 E(BOND)=781.364 E(ANGL)=670.252 | | E(DIHE)=2634.200 E(IMPR)=288.274 E(VDW )=-7314.506 E(ELEC)=-21544.057 | | E(HARM)=0.000 E(CDIH)=6.337 E(NOE )=12.451 E(SANI)=109.043 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-24403.436 grad(E)=12.615 E(BOND)=773.690 E(ANGL)=668.413 | | E(DIHE)=2633.572 E(IMPR)=205.441 E(VDW )=-7243.091 E(ELEC)=-21568.789 | | E(HARM)=0.000 E(CDIH)=5.994 E(NOE )=12.153 E(SANI)=109.182 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0000 ----------------------- | Etotal =-24473.160 grad(E)=8.904 E(BOND)=773.108 E(ANGL)=666.109 | | E(DIHE)=2634.211 E(IMPR)=192.413 E(VDW )=-7314.125 E(ELEC)=-21552.744 | | E(HARM)=0.000 E(CDIH)=6.521 E(NOE )=12.407 E(SANI)=108.941 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-24523.792 grad(E)=9.170 E(BOND)=790.911 E(ANGL)=686.146 | | E(DIHE)=2635.657 E(IMPR)=198.207 E(VDW )=-7440.868 E(ELEC)=-21522.952 | | E(HARM)=0.000 E(CDIH)=7.604 E(NOE )=12.900 E(SANI)=108.602 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-24603.480 grad(E)=10.971 E(BOND)=791.299 E(ANGL)=691.786 | | E(DIHE)=2636.619 E(IMPR)=199.851 E(VDW )=-7552.448 E(ELEC)=-21500.302 | | E(HARM)=0.000 E(CDIH)=7.803 E(NOE )=13.159 E(SANI)=108.751 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-24605.827 grad(E)=13.139 E(BOND)=793.422 E(ANGL)=695.059 | | E(DIHE)=2636.843 E(IMPR)=209.326 E(VDW )=-7574.660 E(ELEC)=-21495.666 | | E(HARM)=0.000 E(CDIH)=7.847 E(NOE )=13.215 E(SANI)=108.788 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-24677.545 grad(E)=15.243 E(BOND)=830.772 E(ANGL)=701.814 | | E(DIHE)=2637.728 E(IMPR)=219.747 E(VDW )=-7689.413 E(ELEC)=-21508.150 | | E(HARM)=0.000 E(CDIH)=7.340 E(NOE )=13.563 E(SANI)=109.053 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-24678.692 grad(E)=13.641 E(BOND)=825.032 E(ANGL)=699.489 | | E(DIHE)=2637.615 E(IMPR)=213.051 E(VDW )=-7677.033 E(ELEC)=-21506.782 | | E(HARM)=0.000 E(CDIH)=7.394 E(NOE )=13.522 E(SANI)=109.018 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0000 ----------------------- | Etotal =-24747.219 grad(E)=11.221 E(BOND)=866.797 E(ANGL)=704.067 | | E(DIHE)=2638.551 E(IMPR)=194.698 E(VDW )=-7753.290 E(ELEC)=-21527.669 | | E(HARM)=0.000 E(CDIH)=6.681 E(NOE )=13.732 E(SANI)=109.214 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-24747.456 grad(E)=10.603 E(BOND)=863.941 E(ANGL)=703.211 | | E(DIHE)=2638.494 E(IMPR)=192.988 E(VDW )=-7749.210 E(ELEC)=-21526.520 | | E(HARM)=0.000 E(CDIH)=6.719 E(NOE )=13.720 E(SANI)=109.201 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0000 ----------------------- | Etotal =-24819.311 grad(E)=7.631 E(BOND)=860.153 E(ANGL)=686.334 | | E(DIHE)=2638.823 E(IMPR)=185.480 E(VDW )=-7799.521 E(ELEC)=-21519.898 | | E(HARM)=0.000 E(CDIH)=6.398 E(NOE )=13.678 E(SANI)=109.242 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-24842.131 grad(E)=12.098 E(BOND)=863.980 E(ANGL)=679.063 | | E(DIHE)=2639.231 E(IMPR)=206.207 E(VDW )=-7846.333 E(ELEC)=-21513.377 | | E(HARM)=0.000 E(CDIH)=6.109 E(NOE )=13.649 E(SANI)=109.340 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-24945.204 grad(E)=9.550 E(BOND)=886.201 E(ANGL)=671.637 | | E(DIHE)=2640.829 E(IMPR)=184.506 E(VDW )=-7919.708 E(ELEC)=-21537.163 | | E(HARM)=0.000 E(CDIH)=5.801 E(NOE )=13.461 E(SANI)=109.232 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-24946.008 grad(E)=10.233 E(BOND)=890.321 E(ANGL)=673.541 | | E(DIHE)=2641.003 E(IMPR)=186.357 E(VDW )=-7926.284 E(ELEC)=-21539.402 | | E(HARM)=0.000 E(CDIH)=5.775 E(NOE )=13.446 E(SANI)=109.236 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-24904.899 grad(E)=29.306 E(BOND)=889.804 E(ANGL)=669.848 | | E(DIHE)=2642.591 E(IMPR)=295.964 E(VDW )=-7970.633 E(ELEC)=-21561.031 | | E(HARM)=0.000 E(CDIH)=6.364 E(NOE )=13.167 E(SANI)=109.027 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-24977.715 grad(E)=10.279 E(BOND)=887.728 E(ANGL)=669.461 | | E(DIHE)=2641.591 E(IMPR)=187.540 E(VDW )=-7944.466 E(ELEC)=-21548.042 | | E(HARM)=0.000 E(CDIH)=6.001 E(NOE )=13.332 E(SANI)=109.139 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0000 ----------------------- | Etotal =-25031.394 grad(E)=7.590 E(BOND)=872.582 E(ANGL)=659.256 | | E(DIHE)=2641.797 E(IMPR)=182.190 E(VDW )=-7964.007 E(ELEC)=-21551.846 | | E(HARM)=0.000 E(CDIH)=6.457 E(NOE )=13.163 E(SANI)=109.013 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-25081.880 grad(E)=8.713 E(BOND)=858.382 E(ANGL)=661.292 | | E(DIHE)=2642.614 E(IMPR)=192.580 E(VDW )=-8005.831 E(ELEC)=-21560.126 | | E(HARM)=0.000 E(CDIH)=7.614 E(NOE )=12.797 E(SANI)=108.797 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0001 ----------------------- | Etotal =-25152.792 grad(E)=12.005 E(BOND)=830.443 E(ANGL)=636.108 | | E(DIHE)=2642.370 E(IMPR)=203.889 E(VDW )=-8041.847 E(ELEC)=-21552.732 | | E(HARM)=0.000 E(CDIH)=7.806 E(NOE )=12.370 E(SANI)=108.800 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-25153.034 grad(E)=11.324 E(BOND)=831.424 E(ANGL)=636.877 | | E(DIHE)=2642.376 E(IMPR)=200.447 E(VDW )=-8039.986 E(ELEC)=-21553.158 | | E(HARM)=0.000 E(CDIH)=7.795 E(NOE )=12.393 E(SANI)=108.798 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-25196.999 grad(E)=16.491 E(BOND)=818.284 E(ANGL)=607.579 | | E(DIHE)=2641.952 E(IMPR)=222.331 E(VDW )=-8047.061 E(ELEC)=-21568.257 | | E(HARM)=0.000 E(CDIH)=7.334 E(NOE )=11.994 E(SANI)=108.845 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-25204.494 grad(E)=11.833 E(BOND)=819.394 E(ANGL)=612.546 | | E(DIHE)=2642.012 E(IMPR)=203.101 E(VDW )=-8045.750 E(ELEC)=-21564.173 | | E(HARM)=0.000 E(CDIH)=7.458 E(NOE )=12.100 E(SANI)=108.817 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0000 ----------------------- | Etotal =-25261.600 grad(E)=7.704 E(BOND)=810.317 E(ANGL)=594.914 | | E(DIHE)=2642.275 E(IMPR)=187.444 E(VDW )=-8046.739 E(ELEC)=-21577.617 | | E(HARM)=0.000 E(CDIH)=7.084 E(NOE )=11.848 E(SANI)=108.874 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-25262.286 grad(E)=8.486 E(BOND)=810.027 E(ANGL)=593.775 | | E(DIHE)=2642.324 E(IMPR)=189.726 E(VDW )=-8046.649 E(ELEC)=-21579.234 | | E(HARM)=0.000 E(CDIH)=7.040 E(NOE )=11.818 E(SANI)=108.886 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0000 ----------------------- | Etotal =-25310.769 grad(E)=6.770 E(BOND)=789.573 E(ANGL)=581.414 | | E(DIHE)=2642.311 E(IMPR)=185.735 E(VDW )=-8061.132 E(ELEC)=-21576.330 | | E(HARM)=0.000 E(CDIH)=7.097 E(NOE )=11.671 E(SANI)=108.891 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-25322.107 grad(E)=10.655 E(BOND)=779.104 E(ANGL)=577.342 | | E(DIHE)=2642.350 E(IMPR)=197.077 E(VDW )=-8071.581 E(ELEC)=-21574.024 | | E(HARM)=0.000 E(CDIH)=7.146 E(NOE )=11.564 E(SANI)=108.914 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0001 ----------------------- | Etotal =-25377.396 grad(E)=8.507 E(BOND)=765.579 E(ANGL)=582.092 | | E(DIHE)=2642.797 E(IMPR)=186.042 E(VDW )=-8071.856 E(ELEC)=-21609.369 | | E(HARM)=0.000 E(CDIH)=7.242 E(NOE )=11.328 E(SANI)=108.748 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-25377.720 grad(E)=8.061 E(BOND)=765.607 E(ANGL)=580.657 | | E(DIHE)=2642.755 E(IMPR)=184.840 E(VDW )=-8072.032 E(ELEC)=-21606.880 | | E(HARM)=0.000 E(CDIH)=7.234 E(NOE )=11.344 E(SANI)=108.756 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0001 ----------------------- | Etotal =-25385.545 grad(E)=16.455 E(BOND)=753.091 E(ANGL)=579.352 | | E(DIHE)=2642.678 E(IMPR)=210.976 E(VDW )=-8078.689 E(ELEC)=-21619.762 | | E(HARM)=0.000 E(CDIH)=6.938 E(NOE )=11.288 E(SANI)=108.582 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-25398.889 grad(E)=8.527 E(BOND)=757.968 E(ANGL)=579.106 | | E(DIHE)=2642.701 E(IMPR)=184.250 E(VDW )=-8075.883 E(ELEC)=-21614.066 | | E(HARM)=0.000 E(CDIH)=7.068 E(NOE )=11.312 E(SANI)=108.656 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0000 ----------------------- | Etotal =-25433.386 grad(E)=6.114 E(BOND)=747.118 E(ANGL)=576.445 | | E(DIHE)=2642.407 E(IMPR)=178.252 E(VDW )=-8082.496 E(ELEC)=-21621.668 | | E(HARM)=0.000 E(CDIH)=6.766 E(NOE )=11.287 E(SANI)=108.504 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-25456.038 grad(E)=7.624 E(BOND)=737.203 E(ANGL)=582.910 | | E(DIHE)=2642.056 E(IMPR)=182.988 E(VDW )=-8092.507 E(ELEC)=-21634.498 | | E(HARM)=0.000 E(CDIH)=6.276 E(NOE )=11.255 E(SANI)=108.279 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0001 ----------------------- | Etotal =-25479.820 grad(E)=13.048 E(BOND)=724.956 E(ANGL)=583.406 | | E(DIHE)=2642.851 E(IMPR)=192.840 E(VDW )=-8103.595 E(ELEC)=-21645.353 | | E(HARM)=0.000 E(CDIH)=5.852 E(NOE )=11.220 E(SANI)=108.004 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-25486.841 grad(E)=8.532 E(BOND)=727.443 E(ANGL)=581.785 | | E(DIHE)=2642.578 E(IMPR)=178.226 E(VDW )=-8100.308 E(ELEC)=-21641.865 | | E(HARM)=0.000 E(CDIH)=5.985 E(NOE )=11.229 E(SANI)=108.085 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0000 ----------------------- | Etotal =-25520.388 grad(E)=6.804 E(BOND)=717.754 E(ANGL)=577.526 | | E(DIHE)=2642.941 E(IMPR)=175.450 E(VDW )=-8101.921 E(ELEC)=-21657.163 | | E(HARM)=0.000 E(CDIH)=5.954 E(NOE )=11.146 E(SANI)=107.927 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-25520.653 grad(E)=7.396 E(BOND)=717.241 E(ANGL)=577.482 | | E(DIHE)=2642.983 E(IMPR)=177.187 E(VDW )=-8101.915 E(ELEC)=-21658.636 | | E(HARM)=0.000 E(CDIH)=5.952 E(NOE )=11.139 E(SANI)=107.914 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0001 ----------------------- | Etotal =-25560.098 grad(E)=4.870 E(BOND)=703.881 E(ANGL)=561.350 | | E(DIHE)=2643.181 E(IMPR)=168.582 E(VDW )=-8104.463 E(ELEC)=-21657.572 | | E(HARM)=0.000 E(CDIH)=6.034 E(NOE )=11.093 E(SANI)=107.817 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-25576.397 grad(E)=6.031 E(BOND)=696.103 E(ANGL)=551.629 | | E(DIHE)=2643.475 E(IMPR)=169.725 E(VDW )=-8106.018 E(ELEC)=-21656.241 | | E(HARM)=0.000 E(CDIH)=6.139 E(NOE )=11.049 E(SANI)=107.742 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0001 ----------------------- | Etotal =-25612.338 grad(E)=8.644 E(BOND)=677.068 E(ANGL)=539.110 | | E(DIHE)=2642.414 E(IMPR)=173.825 E(VDW )=-8115.777 E(ELEC)=-21654.113 | | E(HARM)=0.000 E(CDIH)=6.507 E(NOE )=10.932 E(SANI)=107.696 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-25612.347 grad(E)=8.512 E(BOND)=677.282 E(ANGL)=539.201 | | E(DIHE)=2642.429 E(IMPR)=173.406 E(VDW )=-8115.648 E(ELEC)=-21654.147 | | E(HARM)=0.000 E(CDIH)=6.501 E(NOE )=10.933 E(SANI)=107.696 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-25629.366 grad(E)=11.982 E(BOND)=665.664 E(ANGL)=538.299 | | E(DIHE)=2642.016 E(IMPR)=184.343 E(VDW )=-8126.948 E(ELEC)=-21658.027 | | E(HARM)=0.000 E(CDIH)=6.817 E(NOE )=10.794 E(SANI)=107.675 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-25635.886 grad(E)=7.336 E(BOND)=668.406 E(ANGL)=536.882 | | E(DIHE)=2642.143 E(IMPR)=171.629 E(VDW )=-8123.445 E(ELEC)=-21656.720 | | E(HARM)=0.000 E(CDIH)=6.704 E(NOE )=10.839 E(SANI)=107.676 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0000 ----------------------- | Etotal =-25661.947 grad(E)=4.832 E(BOND)=664.127 E(ANGL)=535.035 | | E(DIHE)=2642.015 E(IMPR)=164.382 E(VDW )=-8131.591 E(ELEC)=-21661.011 | | E(HARM)=0.000 E(CDIH)=6.693 E(NOE )=10.758 E(SANI)=107.644 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-25670.374 grad(E)=6.152 E(BOND)=662.348 E(ANGL)=536.361 | | E(DIHE)=2641.919 E(IMPR)=167.803 E(VDW )=-8138.677 E(ELEC)=-21665.126 | | E(HARM)=0.000 E(CDIH)=6.687 E(NOE )=10.685 E(SANI)=107.626 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-25708.859 grad(E)=4.771 E(BOND)=660.927 E(ANGL)=522.651 | | E(DIHE)=2642.259 E(IMPR)=164.425 E(VDW )=-8156.801 E(ELEC)=-21666.667 | | E(HARM)=0.000 E(CDIH)=6.213 E(NOE )=10.595 E(SANI)=107.540 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-25729.147 grad(E)=7.446 E(BOND)=668.941 E(ANGL)=514.658 | | E(DIHE)=2642.821 E(IMPR)=169.853 E(VDW )=-8180.194 E(ELEC)=-21668.759 | | E(HARM)=0.000 E(CDIH)=5.585 E(NOE )=10.482 E(SANI)=107.466 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-25685.461 grad(E)=24.477 E(BOND)=685.853 E(ANGL)=514.034 | | E(DIHE)=2642.973 E(IMPR)=255.192 E(VDW )=-8211.840 E(ELEC)=-21694.856 | | E(HARM)=0.000 E(CDIH)=5.371 E(NOE )=10.322 E(SANI)=107.490 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-25750.524 grad(E)=7.768 E(BOND)=672.148 E(ANGL)=510.768 | | E(DIHE)=2642.826 E(IMPR)=171.758 E(VDW )=-8193.002 E(ELEC)=-21678.392 | | E(HARM)=0.000 E(CDIH)=5.503 E(NOE )=10.416 E(SANI)=107.451 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0000 ----------------------- | Etotal =-25785.065 grad(E)=5.440 E(BOND)=673.606 E(ANGL)=503.620 | | E(DIHE)=2642.542 E(IMPR)=166.259 E(VDW )=-8213.069 E(ELEC)=-21681.441 | | E(HARM)=0.000 E(CDIH)=5.571 E(NOE )=10.392 E(SANI)=107.456 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-25806.330 grad(E)=6.866 E(BOND)=683.814 E(ANGL)=502.051 | | E(DIHE)=2642.210 E(IMPR)=171.406 E(VDW )=-8243.171 E(ELEC)=-21686.209 | | E(HARM)=0.000 E(CDIH)=5.698 E(NOE )=10.371 E(SANI)=107.499 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0001 ----------------------- | Etotal =-25799.850 grad(E)=18.824 E(BOND)=695.487 E(ANGL)=501.118 | | E(DIHE)=2642.571 E(IMPR)=213.450 E(VDW )=-8295.659 E(ELEC)=-21680.588 | | E(HARM)=0.000 E(CDIH)=5.658 E(NOE )=10.426 E(SANI)=107.687 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-25826.234 grad(E)=8.035 E(BOND)=687.652 E(ANGL)=499.790 | | E(DIHE)=2642.355 E(IMPR)=171.999 E(VDW )=-8268.042 E(ELEC)=-21683.633 | | E(HARM)=0.000 E(CDIH)=5.674 E(NOE )=10.392 E(SANI)=107.579 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0000 ----------------------- | Etotal =-25854.729 grad(E)=5.438 E(BOND)=690.000 E(ANGL)=497.108 | | E(DIHE)=2642.465 E(IMPR)=167.468 E(VDW )=-8296.433 E(ELEC)=-21679.030 | | E(HARM)=0.000 E(CDIH)=5.567 E(NOE )=10.426 E(SANI)=107.700 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-25861.314 grad(E)=7.223 E(BOND)=693.950 E(ANGL)=497.600 | | E(DIHE)=2642.584 E(IMPR)=173.702 E(VDW )=-8317.438 E(ELEC)=-21675.469 | | E(HARM)=0.000 E(CDIH)=5.495 E(NOE )=10.458 E(SANI)=107.805 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-25900.736 grad(E)=4.596 E(BOND)=699.255 E(ANGL)=494.460 | | E(DIHE)=2643.054 E(IMPR)=164.622 E(VDW )=-8368.479 E(ELEC)=-21657.384 | | E(HARM)=0.000 E(CDIH)=5.187 E(NOE )=10.534 E(SANI)=108.016 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-25907.332 grad(E)=5.866 E(BOND)=705.582 E(ANGL)=496.950 | | E(DIHE)=2643.395 E(IMPR)=167.892 E(VDW )=-8398.561 E(ELEC)=-21646.355 | | E(HARM)=0.000 E(CDIH)=5.017 E(NOE )=10.587 E(SANI)=108.161 | ------------------------------------------------------------------------------- NBONDS: found 777402 intra-atom interactions --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-25948.084 grad(E)=5.647 E(BOND)=711.741 E(ANGL)=494.690 | | E(DIHE)=2643.460 E(IMPR)=166.345 E(VDW )=-8460.348 E(ELEC)=-21628.082 | | E(HARM)=0.000 E(CDIH)=5.046 E(NOE )=10.631 E(SANI)=108.431 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-25955.164 grad(E)=8.315 E(BOND)=720.118 E(ANGL)=498.471 | | E(DIHE)=2643.585 E(IMPR)=172.612 E(VDW )=-8497.733 E(ELEC)=-21616.588 | | E(HARM)=0.000 E(CDIH)=5.082 E(NOE )=10.668 E(SANI)=108.622 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-25943.621 grad(E)=18.245 E(BOND)=742.334 E(ANGL)=508.930 | | E(DIHE)=2643.915 E(IMPR)=215.363 E(VDW )=-8611.115 E(ELEC)=-21568.053 | | E(HARM)=0.000 E(CDIH)=5.002 E(NOE )=10.825 E(SANI)=109.177 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-25976.489 grad(E)=6.746 E(BOND)=727.778 E(ANGL)=500.284 | | E(DIHE)=2643.706 E(IMPR)=171.116 E(VDW )=-8549.036 E(ELEC)=-21594.964 | | E(HARM)=0.000 E(CDIH)=5.043 E(NOE )=10.731 E(SANI)=108.853 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0000 ----------------------- | Etotal =-25999.648 grad(E)=5.500 E(BOND)=730.456 E(ANGL)=498.786 | | E(DIHE)=2643.840 E(IMPR)=168.222 E(VDW )=-8584.206 E(ELEC)=-21581.579 | | E(HARM)=0.000 E(CDIH)=5.014 E(NOE )=10.771 E(SANI)=109.050 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-26022.061 grad(E)=9.147 E(BOND)=742.844 E(ANGL)=502.657 | | E(DIHE)=2644.330 E(IMPR)=177.505 E(VDW )=-8664.625 E(ELEC)=-21550.162 | | E(HARM)=0.000 E(CDIH)=4.953 E(NOE )=10.881 E(SANI)=109.556 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-26033.287 grad(E)=14.200 E(BOND)=767.696 E(ANGL)=516.920 | | E(DIHE)=2645.043 E(IMPR)=196.713 E(VDW )=-8770.532 E(ELEC)=-21515.523 | | E(HARM)=0.000 E(CDIH)=4.999 E(NOE )=11.060 E(SANI)=110.337 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-26048.010 grad(E)=7.203 E(BOND)=754.822 E(ANGL)=508.239 | | E(DIHE)=2644.703 E(IMPR)=174.436 E(VDW )=-8725.693 E(ELEC)=-21530.463 | | E(HARM)=0.000 E(CDIH)=4.977 E(NOE )=10.978 E(SANI)=109.990 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-26073.657 grad(E)=5.039 E(BOND)=757.974 E(ANGL)=509.176 | | E(DIHE)=2644.884 E(IMPR)=169.136 E(VDW )=-8765.002 E(ELEC)=-21516.045 | | E(HARM)=0.000 E(CDIH)=4.966 E(NOE )=11.070 E(SANI)=110.184 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-26087.340 grad(E)=6.464 E(BOND)=765.764 E(ANGL)=514.289 | | E(DIHE)=2645.198 E(IMPR)=176.322 E(VDW )=-8820.276 E(ELEC)=-21495.283 | | E(HARM)=0.000 E(CDIH)=4.953 E(NOE )=11.210 E(SANI)=110.483 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0001 ----------------------- | Etotal =-26129.392 grad(E)=5.362 E(BOND)=764.961 E(ANGL)=518.669 | | E(DIHE)=2645.254 E(IMPR)=172.699 E(VDW )=-8898.385 E(ELEC)=-21459.513 | | E(HARM)=0.000 E(CDIH)=4.895 E(NOE )=11.476 E(SANI)=110.553 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-26134.684 grad(E)=7.318 E(BOND)=768.290 E(ANGL)=525.035 | | E(DIHE)=2645.355 E(IMPR)=177.655 E(VDW )=-8936.571 E(ELEC)=-21441.540 | | E(HARM)=0.000 E(CDIH)=4.870 E(NOE )=11.618 E(SANI)=110.605 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-26085.310 grad(E)=24.684 E(BOND)=767.110 E(ANGL)=547.601 | | E(DIHE)=2646.073 E(IMPR)=257.927 E(VDW )=-9056.703 E(ELEC)=-21374.746 | | E(HARM)=0.000 E(CDIH)=4.860 E(NOE )=12.122 E(SANI)=110.446 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-26150.241 grad(E)=6.544 E(BOND)=765.702 E(ANGL)=530.297 | | E(DIHE)=2645.569 E(IMPR)=177.366 E(VDW )=-8976.762 E(ELEC)=-21419.598 | | E(HARM)=0.000 E(CDIH)=4.864 E(NOE )=11.777 E(SANI)=110.542 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0000 ----------------------- | Etotal =-26171.276 grad(E)=5.151 E(BOND)=757.874 E(ANGL)=533.043 | | E(DIHE)=2645.724 E(IMPR)=175.467 E(VDW )=-9009.137 E(ELEC)=-21401.463 | | E(HARM)=0.000 E(CDIH)=4.908 E(NOE )=11.907 E(SANI)=110.402 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-26194.006 grad(E)=7.052 E(BOND)=745.131 E(ANGL)=548.428 | | E(DIHE)=2646.281 E(IMPR)=184.195 E(VDW )=-9090.667 E(ELEC)=-21354.741 | | E(HARM)=0.000 E(CDIH)=5.034 E(NOE )=12.259 E(SANI)=110.074 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0001 ----------------------- | Etotal =-26200.353 grad(E)=15.170 E(BOND)=733.509 E(ANGL)=570.424 | | E(DIHE)=2647.872 E(IMPR)=207.361 E(VDW )=-9192.274 E(ELEC)=-21294.902 | | E(HARM)=0.000 E(CDIH)=5.037 E(NOE )=12.745 E(SANI)=109.874 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-26217.576 grad(E)=7.621 E(BOND)=736.057 E(ANGL)=557.177 | | E(DIHE)=2647.103 E(IMPR)=183.199 E(VDW )=-9146.085 E(ELEC)=-21322.523 | | E(HARM)=0.000 E(CDIH)=5.034 E(NOE )=12.513 E(SANI)=109.950 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0000 ----------------------- | Etotal =-26248.190 grad(E)=5.359 E(BOND)=725.247 E(ANGL)=553.804 | | E(DIHE)=2647.924 E(IMPR)=181.561 E(VDW )=-9204.564 E(ELEC)=-21279.689 | | E(HARM)=0.000 E(CDIH)=4.745 E(NOE )=12.796 E(SANI)=109.985 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-26251.203 grad(E)=6.919 E(BOND)=722.084 E(ANGL)=553.860 | | E(DIHE)=2648.290 E(IMPR)=187.482 E(VDW )=-9229.043 E(ELEC)=-21261.434 | | E(HARM)=0.000 E(CDIH)=4.627 E(NOE )=12.921 E(SANI)=110.009 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0001 ----------------------- | Etotal =-26289.167 grad(E)=4.625 E(BOND)=713.185 E(ANGL)=547.184 | | E(DIHE)=2648.791 E(IMPR)=180.269 E(VDW )=-9295.738 E(ELEC)=-21210.559 | | E(HARM)=0.000 E(CDIH)=4.261 E(NOE )=13.232 E(SANI)=110.208 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-26296.511 grad(E)=6.070 E(BOND)=711.281 E(ANGL)=547.621 | | E(DIHE)=2649.175 E(IMPR)=183.388 E(VDW )=-9339.424 E(ELEC)=-21176.405 | | E(HARM)=0.000 E(CDIH)=4.035 E(NOE )=13.453 E(SANI)=110.365 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-26292.852 grad(E)=17.674 E(BOND)=701.805 E(ANGL)=553.123 | | E(DIHE)=2650.212 E(IMPR)=222.596 E(VDW )=-9432.333 E(ELEC)=-21116.601 | | E(HARM)=0.000 E(CDIH)=4.107 E(NOE )=13.760 E(SANI)=110.480 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-26312.917 grad(E)=7.866 E(BOND)=705.487 E(ANGL)=548.716 | | E(DIHE)=2649.647 E(IMPR)=187.086 E(VDW )=-9383.866 E(ELEC)=-21148.061 | | E(HARM)=0.000 E(CDIH)=4.068 E(NOE )=13.595 E(SANI)=110.412 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0000 ----------------------- | Etotal =-26339.066 grad(E)=5.291 E(BOND)=699.573 E(ANGL)=552.977 | | E(DIHE)=2650.202 E(IMPR)=182.669 E(VDW )=-9430.118 E(ELEC)=-21122.697 | | E(HARM)=0.000 E(CDIH)=4.227 E(NOE )=13.699 E(SANI)=110.402 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-26353.393 grad(E)=5.810 E(BOND)=696.893 E(ANGL)=566.607 | | E(DIHE)=2651.124 E(IMPR)=185.282 E(VDW )=-9496.531 E(ELEC)=-21085.521 | | E(HARM)=0.000 E(CDIH)=4.471 E(NOE )=13.864 E(SANI)=110.417 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-26375.635 grad(E)=7.236 E(BOND)=695.792 E(ANGL)=575.607 | | E(DIHE)=2652.018 E(IMPR)=186.823 E(VDW )=-9555.008 E(ELEC)=-21059.718 | | E(HARM)=0.000 E(CDIH)=4.567 E(NOE )=13.933 E(SANI)=110.351 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-26375.651 grad(E)=7.430 E(BOND)=695.834 E(ANGL)=575.936 | | E(DIHE)=2652.044 E(IMPR)=187.295 E(VDW )=-9556.616 E(ELEC)=-21058.999 | | E(HARM)=0.000 E(CDIH)=4.570 E(NOE )=13.935 E(SANI)=110.350 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0000 ----------------------- | Etotal =-26403.445 grad(E)=5.768 E(BOND)=695.812 E(ANGL)=576.921 | | E(DIHE)=2652.847 E(IMPR)=187.331 E(VDW )=-9619.404 E(ELEC)=-21025.696 | | E(HARM)=0.000 E(CDIH)=4.440 E(NOE )=14.014 E(SANI)=110.290 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-26405.266 grad(E)=7.264 E(BOND)=697.046 E(ANGL)=578.727 | | E(DIHE)=2653.138 E(IMPR)=191.549 E(VDW )=-9639.720 E(ELEC)=-21014.729 | | E(HARM)=0.000 E(CDIH)=4.401 E(NOE )=14.042 E(SANI)=110.280 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-26438.497 grad(E)=4.617 E(BOND)=704.797 E(ANGL)=581.232 | | E(DIHE)=2653.729 E(IMPR)=183.703 E(VDW )=-9712.875 E(ELEC)=-20977.726 | | E(HARM)=0.000 E(CDIH)=4.282 E(NOE )=14.130 E(SANI)=110.232 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-26439.769 grad(E)=5.410 E(BOND)=707.768 E(ANGL)=583.157 | | E(DIHE)=2653.892 E(IMPR)=185.591 E(VDW )=-9729.872 E(ELEC)=-20968.943 | | E(HARM)=0.000 E(CDIH)=4.256 E(NOE )=14.154 E(SANI)=110.227 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-26465.810 grad(E)=6.317 E(BOND)=710.790 E(ANGL)=574.391 | | E(DIHE)=2654.077 E(IMPR)=187.445 E(VDW )=-9781.441 E(ELEC)=-20939.809 | | E(HARM)=0.000 E(CDIH)=4.322 E(NOE )=14.249 E(SANI)=110.165 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-26469.977 grad(E)=9.467 E(BOND)=714.409 E(ANGL)=571.599 | | E(DIHE)=2654.214 E(IMPR)=194.890 E(VDW )=-9811.281 E(ELEC)=-20922.624 | | E(HARM)=0.000 E(CDIH)=4.366 E(NOE )=14.310 E(SANI)=110.140 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0000 ----------------------- | Etotal =-26496.212 grad(E)=5.947 E(BOND)=728.298 E(ANGL)=569.769 | | E(DIHE)=2654.436 E(IMPR)=190.348 E(VDW )=-9891.081 E(ELEC)=-20877.030 | | E(HARM)=0.000 E(CDIH)=4.516 E(NOE )=14.490 E(SANI)=110.043 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-26496.673 grad(E)=5.156 E(BOND)=726.160 E(ANGL)=569.326 | | E(DIHE)=2654.402 E(IMPR)=188.721 E(VDW )=-9881.976 E(ELEC)=-20882.321 | | E(HARM)=0.000 E(CDIH)=4.497 E(NOE )=14.468 E(SANI)=110.051 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0000 ----------------------- | Etotal =-26510.283 grad(E)=4.416 E(BOND)=726.805 E(ANGL)=567.448 | | E(DIHE)=2654.623 E(IMPR)=187.165 E(VDW )=-9904.539 E(ELEC)=-20870.717 | | E(HARM)=0.000 E(CDIH)=4.443 E(NOE )=14.516 E(SANI)=109.972 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-26528.568 grad(E)=8.183 E(BOND)=733.452 E(ANGL)=567.195 | | E(DIHE)=2655.367 E(IMPR)=194.728 E(VDW )=-9973.439 E(ELEC)=-20834.584 | | E(HARM)=0.000 E(CDIH)=4.285 E(NOE )=14.674 E(SANI)=109.753 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-26545.789 grad(E)=8.496 E(BOND)=744.317 E(ANGL)=572.528 | | E(DIHE)=2656.374 E(IMPR)=197.193 E(VDW )=-10066.286 E(ELEC)=-20778.363 | | E(HARM)=0.000 E(CDIH)=3.906 E(NOE )=14.921 E(SANI)=109.620 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-26550.416 grad(E)=5.229 E(BOND)=739.427 E(ANGL)=568.967 | | E(DIHE)=2656.037 E(IMPR)=190.179 E(VDW )=-10037.490 E(ELEC)=-20796.053 | | E(HARM)=0.000 E(CDIH)=4.021 E(NOE )=14.841 E(SANI)=109.656 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0000 ----------------------- | Etotal =-26565.329 grad(E)=4.168 E(BOND)=741.252 E(ANGL)=566.170 | | E(DIHE)=2656.114 E(IMPR)=187.554 E(VDW )=-10060.384 E(ELEC)=-20784.587 | | E(HARM)=0.000 E(CDIH)=3.941 E(NOE )=14.901 E(SANI)=109.710 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-26581.570 grad(E)=5.889 E(BOND)=750.595 E(ANGL)=564.195 | | E(DIHE)=2656.420 E(IMPR)=191.873 E(VDW )=-10118.505 E(ELEC)=-20754.838 | | E(HARM)=0.000 E(CDIH)=3.749 E(NOE )=15.064 E(SANI)=109.877 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0001 ----------------------- | Etotal =-26605.168 grad(E)=8.455 E(BOND)=760.347 E(ANGL)=557.908 | | E(DIHE)=2657.353 E(IMPR)=195.630 E(VDW )=-10195.884 E(ELEC)=-20709.718 | | E(HARM)=0.000 E(CDIH)=3.636 E(NOE )=15.299 E(SANI)=110.262 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-26606.640 grad(E)=6.726 E(BOND)=757.448 E(ANGL)=558.217 | | E(DIHE)=2657.153 E(IMPR)=191.026 E(VDW )=-10181.070 E(ELEC)=-20718.505 | | E(HARM)=0.000 E(CDIH)=3.656 E(NOE )=15.251 E(SANI)=110.183 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-26616.366 grad(E)=10.885 E(BOND)=763.348 E(ANGL)=554.732 | | E(DIHE)=2657.821 E(IMPR)=204.425 E(VDW )=-10240.866 E(ELEC)=-20685.407 | | E(HARM)=0.000 E(CDIH)=3.740 E(NOE )=15.424 E(SANI)=110.417 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-26622.187 grad(E)=6.332 E(BOND)=760.276 E(ANGL)=555.195 | | E(DIHE)=2657.552 E(IMPR)=191.797 E(VDW )=-10218.425 E(ELEC)=-20697.971 | | E(HARM)=0.000 E(CDIH)=3.707 E(NOE )=15.357 E(SANI)=110.325 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0000 ----------------------- | Etotal =-26644.038 grad(E)=4.569 E(BOND)=758.611 E(ANGL)=552.793 | | E(DIHE)=2658.250 E(IMPR)=187.515 E(VDW )=-10251.923 E(ELEC)=-20678.893 | | E(HARM)=0.000 E(CDIH)=3.812 E(NOE )=15.441 E(SANI)=110.356 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-26655.179 grad(E)=6.253 E(BOND)=760.544 E(ANGL)=554.258 | | E(DIHE)=2659.297 E(IMPR)=190.457 E(VDW )=-10297.210 E(ELEC)=-20652.473 | | E(HARM)=0.000 E(CDIH)=3.971 E(NOE )=15.566 E(SANI)=110.411 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-26644.221 grad(E)=15.652 E(BOND)=758.737 E(ANGL)=558.510 | | E(DIHE)=2660.366 E(IMPR)=222.965 E(VDW )=-10377.427 E(ELEC)=-20597.503 | | E(HARM)=0.000 E(CDIH)=4.016 E(NOE )=15.796 E(SANI)=110.319 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-26669.007 grad(E)=5.754 E(BOND)=757.851 E(ANGL)=554.337 | | E(DIHE)=2659.734 E(IMPR)=190.014 E(VDW )=-10332.006 E(ELEC)=-20628.949 | | E(HARM)=0.000 E(CDIH)=3.987 E(NOE )=15.661 E(SANI)=110.364 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0000 ----------------------- | Etotal =-26687.613 grad(E)=4.137 E(BOND)=750.863 E(ANGL)=555.285 | | E(DIHE)=2659.854 E(IMPR)=188.065 E(VDW )=-10359.802 E(ELEC)=-20611.809 | | E(HARM)=0.000 E(CDIH)=3.954 E(NOE )=15.729 E(SANI)=110.249 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-26698.866 grad(E)=5.416 E(BOND)=744.115 E(ANGL)=561.869 | | E(DIHE)=2660.121 E(IMPR)=192.646 E(VDW )=-10402.862 E(ELEC)=-20584.585 | | E(HARM)=0.000 E(CDIH)=3.905 E(NOE )=15.843 E(SANI)=110.080 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0001 ----------------------- | Etotal =-26720.783 grad(E)=6.415 E(BOND)=732.143 E(ANGL)=561.697 | | E(DIHE)=2660.185 E(IMPR)=195.015 E(VDW )=-10466.982 E(ELEC)=-20532.582 | | E(HARM)=0.000 E(CDIH)=3.684 E(NOE )=16.064 E(SANI)=109.993 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-26721.487 grad(E)=5.414 E(BOND)=733.277 E(ANGL)=561.023 | | E(DIHE)=2660.168 E(IMPR)=192.216 E(VDW )=-10457.555 E(ELEC)=-20540.363 | | E(HARM)=0.000 E(CDIH)=3.715 E(NOE )=16.030 E(SANI)=110.002 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-26730.755 grad(E)=11.308 E(BOND)=722.111 E(ANGL)=554.813 | | E(DIHE)=2660.442 E(IMPR)=208.097 E(VDW )=-10508.410 E(ELEC)=-20497.786 | | E(HARM)=0.000 E(CDIH)=3.709 E(NOE )=16.227 E(SANI)=110.042 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-26735.698 grad(E)=6.862 E(BOND)=725.307 E(ANGL)=556.228 | | E(DIHE)=2660.329 E(IMPR)=195.935 E(VDW )=-10489.814 E(ELEC)=-20513.566 | | E(HARM)=0.000 E(CDIH)=3.710 E(NOE )=16.152 E(SANI)=110.022 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0000 ----------------------- | Etotal =-26756.015 grad(E)=4.094 E(BOND)=718.646 E(ANGL)=550.551 | | E(DIHE)=2660.704 E(IMPR)=191.529 E(VDW )=-10522.593 E(ELEC)=-20484.951 | | E(HARM)=0.000 E(CDIH)=3.756 E(NOE )=16.279 E(SANI)=110.064 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-26760.624 grad(E)=4.839 E(BOND)=716.039 E(ANGL)=548.809 | | E(DIHE)=2661.021 E(IMPR)=193.341 E(VDW )=-10546.720 E(ELEC)=-20463.400 | | E(HARM)=0.000 E(CDIH)=3.797 E(NOE )=16.381 E(SANI)=110.110 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-26772.218 grad(E)=6.176 E(BOND)=710.677 E(ANGL)=544.707 | | E(DIHE)=2661.293 E(IMPR)=195.349 E(VDW )=-10578.356 E(ELEC)=-20436.234 | | E(HARM)=0.000 E(CDIH)=3.839 E(NOE )=16.467 E(SANI)=110.038 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-26772.239 grad(E)=5.929 E(BOND)=710.852 E(ANGL)=544.821 | | E(DIHE)=2661.281 E(IMPR)=194.885 E(VDW )=-10577.083 E(ELEC)=-20437.338 | | E(HARM)=0.000 E(CDIH)=3.838 E(NOE )=16.464 E(SANI)=110.041 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0000 ----------------------- | Etotal =-26789.446 grad(E)=3.783 E(BOND)=706.096 E(ANGL)=543.262 | | E(DIHE)=2661.445 E(IMPR)=191.446 E(VDW )=-10606.221 E(ELEC)=-20415.780 | | E(HARM)=0.000 E(CDIH)=3.890 E(NOE )=16.516 E(SANI)=109.901 | ------------------------------------------------------------------------------- NBONDS: found 771087 intra-atom interactions --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-26794.632 grad(E)=4.788 E(BOND)=704.130 E(ANGL)=544.684 | | E(DIHE)=2661.658 E(IMPR)=193.056 E(VDW )=-10632.654 E(ELEC)=-20395.810 | | E(HARM)=0.000 E(CDIH)=3.949 E(NOE )=16.569 E(SANI)=109.786 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0001 ----------------------- | Etotal =-26812.187 grad(E)=3.647 E(BOND)=700.058 E(ANGL)=546.662 | | E(DIHE)=2661.474 E(IMPR)=189.005 E(VDW )=-10674.306 E(ELEC)=-20365.274 | | E(HARM)=0.000 E(CDIH)=3.843 E(NOE )=16.617 E(SANI)=109.734 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-26813.414 grad(E)=4.504 E(BOND)=699.558 E(ANGL)=548.460 | | E(DIHE)=2661.423 E(IMPR)=190.114 E(VDW )=-10688.328 E(ELEC)=-20354.811 | | E(HARM)=0.000 E(CDIH)=3.810 E(NOE )=16.636 E(SANI)=109.724 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0001 ----------------------- | Etotal =-26828.143 grad(E)=7.607 E(BOND)=698.159 E(ANGL)=552.145 | | E(DIHE)=2661.623 E(IMPR)=194.429 E(VDW )=-10734.895 E(ELEC)=-20329.871 | | E(HARM)=0.000 E(CDIH)=3.688 E(NOE )=16.637 E(SANI)=109.943 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-26828.458 grad(E)=6.626 E(BOND)=698.026 E(ANGL)=551.272 | | E(DIHE)=2661.592 E(IMPR)=192.517 E(VDW )=-10729.092 E(ELEC)=-20333.024 | | E(HARM)=0.000 E(CDIH)=3.703 E(NOE )=16.636 E(SANI)=109.913 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0000 ----------------------- | Etotal =-26844.591 grad(E)=3.849 E(BOND)=700.080 E(ANGL)=556.057 | | E(DIHE)=2661.885 E(IMPR)=187.836 E(VDW )=-10771.671 E(ELEC)=-20309.231 | | E(HARM)=0.000 E(CDIH)=3.593 E(NOE )=16.630 E(SANI)=110.229 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-26844.675 grad(E)=4.085 E(BOND)=700.435 E(ANGL)=556.672 | | E(DIHE)=2661.912 E(IMPR)=188.143 E(VDW )=-10774.923 E(ELEC)=-20307.385 | | E(HARM)=0.000 E(CDIH)=3.585 E(NOE )=16.630 E(SANI)=110.256 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0000 ----------------------- | Etotal =-26853.004 grad(E)=3.842 E(BOND)=701.147 E(ANGL)=554.513 | | E(DIHE)=2662.238 E(IMPR)=187.408 E(VDW )=-10791.028 E(ELEC)=-20297.862 | | E(HARM)=0.000 E(CDIH)=3.581 E(NOE )=16.608 E(SANI)=110.391 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-26854.612 grad(E)=5.667 E(BOND)=702.073 E(ANGL)=553.570 | | E(DIHE)=2662.465 E(IMPR)=189.823 E(VDW )=-10801.740 E(ELEC)=-20291.459 | | E(HARM)=0.000 E(CDIH)=3.578 E(NOE )=16.595 E(SANI)=110.485 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0000 ----------------------- | Etotal =-26868.214 grad(E)=3.270 E(BOND)=704.574 E(ANGL)=551.087 | | E(DIHE)=2662.956 E(IMPR)=186.866 E(VDW )=-10825.428 E(ELEC)=-20279.105 | | E(HARM)=0.000 E(CDIH)=3.623 E(NOE )=16.546 E(SANI)=110.668 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-26870.361 grad(E)=3.951 E(BOND)=707.182 E(ANGL)=551.097 | | E(DIHE)=2663.265 E(IMPR)=188.068 E(VDW )=-10839.040 E(ELEC)=-20271.885 | | E(HARM)=0.000 E(CDIH)=3.650 E(NOE )=16.520 E(SANI)=110.780 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-26880.597 grad(E)=3.061 E(BOND)=706.952 E(ANGL)=549.700 | | E(DIHE)=2663.466 E(IMPR)=186.828 E(VDW )=-10858.451 E(ELEC)=-20260.123 | | E(HARM)=0.000 E(CDIH)=3.703 E(NOE )=16.498 E(SANI)=110.831 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-26883.240 grad(E)=4.302 E(BOND)=707.742 E(ANGL)=549.578 | | E(DIHE)=2663.644 E(IMPR)=189.358 E(VDW )=-10874.273 E(ELEC)=-20250.395 | | E(HARM)=0.000 E(CDIH)=3.749 E(NOE )=16.481 E(SANI)=110.877 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0001 ----------------------- | Etotal =-26897.729 grad(E)=4.568 E(BOND)=705.797 E(ANGL)=551.973 | | E(DIHE)=2663.862 E(IMPR)=189.373 E(VDW )=-10906.054 E(ELEC)=-20233.933 | | E(HARM)=0.000 E(CDIH)=3.917 E(NOE )=16.468 E(SANI)=110.869 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-26897.959 grad(E)=5.167 E(BOND)=705.870 E(ANGL)=552.732 | | E(DIHE)=2663.902 E(IMPR)=190.353 E(VDW )=-10910.516 E(ELEC)=-20231.578 | | E(HARM)=0.000 E(CDIH)=3.942 E(NOE )=16.467 E(SANI)=110.869 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0001 ----------------------- | Etotal =-26899.832 grad(E)=8.124 E(BOND)=705.677 E(ANGL)=556.510 | | E(DIHE)=2664.234 E(IMPR)=198.246 E(VDW )=-10948.990 E(ELEC)=-20207.060 | | E(HARM)=0.000 E(CDIH)=4.103 E(NOE )=16.508 E(SANI)=110.940 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-26905.817 grad(E)=3.809 E(BOND)=705.119 E(ANGL)=553.966 | | E(DIHE)=2664.066 E(IMPR)=189.326 E(VDW )=-10931.227 E(ELEC)=-20218.484 | | E(HARM)=0.000 E(CDIH)=4.025 E(NOE )=16.487 E(SANI)=110.904 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0000 ----------------------- | Etotal =-26912.945 grad(E)=3.248 E(BOND)=703.918 E(ANGL)=552.313 | | E(DIHE)=2664.208 E(IMPR)=188.177 E(VDW )=-10940.982 E(ELEC)=-20212.095 | | E(HARM)=0.000 E(CDIH)=4.048 E(NOE )=16.512 E(SANI)=110.957 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-26919.231 grad(E)=5.796 E(BOND)=703.005 E(ANGL)=550.860 | | E(DIHE)=2664.553 E(IMPR)=190.606 E(VDW )=-10961.762 E(ELEC)=-20198.245 | | E(HARM)=0.000 E(CDIH)=4.103 E(NOE )=16.570 E(SANI)=111.079 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0000 ----------------------- | Etotal =-26928.558 grad(E)=4.945 E(BOND)=704.474 E(ANGL)=551.488 | | E(DIHE)=2664.957 E(IMPR)=188.771 E(VDW )=-10988.511 E(ELEC)=-20181.856 | | E(HARM)=0.000 E(CDIH)=4.182 E(NOE )=16.658 E(SANI)=111.279 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-26929.510 grad(E)=3.568 E(BOND)=703.702 E(ANGL)=550.834 | | E(DIHE)=2664.854 E(IMPR)=187.136 E(VDW )=-10982.384 E(ELEC)=-20185.681 | | E(HARM)=0.000 E(CDIH)=4.163 E(NOE )=16.636 E(SANI)=111.230 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0000 ----------------------- | Etotal =-26935.674 grad(E)=3.011 E(BOND)=703.219 E(ANGL)=549.046 | | E(DIHE)=2664.875 E(IMPR)=186.050 E(VDW )=-10990.726 E(ELEC)=-20180.250 | | E(HARM)=0.000 E(CDIH)=4.158 E(NOE )=16.656 E(SANI)=111.298 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-26944.967 grad(E)=4.100 E(BOND)=704.569 E(ANGL)=546.276 | | E(DIHE)=2664.995 E(IMPR)=187.136 E(VDW )=-11018.850 E(ELEC)=-20161.530 | | E(HARM)=0.000 E(CDIH)=4.150 E(NOE )=16.734 E(SANI)=111.552 | ------------------------------------------------------------------------------- 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 5788 SELRPN> (not resname TIP* ) SELRPN: 2290 atoms have been selected out of 5788 IGROup> end CNSsolve> CNSsolve> {* -- prepare names for output files -- *} CNSsolve> if ( $count < 10 ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($filename= $outname+"0"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "refinedPDB/resa_01.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+"0"+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_01_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+"0"+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_01.vio" (string) CNSsolve> else CNSsolve> evaluate ($filename= $outname+encode($count)+".pdb") CNSsolve> evaluate ($waternam= $outwatr+encode($count)+"_waterEnd.pdb") CNSsolve> evaluate ($viofile= $outname+encode($count)+".vio") CNSsolve> end if CNSsolve> CNSsolve> set display_file=$viofile end ASSFIL: file resa_01.vio opened. CNSsolve> set print_file=$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 =-4958.131 grad(E)=7.121 E(BOND)=434.243 E(ANGL)=518.318 | | E(DIHE)=666.249 E(IMPR)=187.136 E(VDW )=-1117.809 E(ELEC)=-5778.704 | | E(HARM)=0.000 E(CDIH)=4.150 E(NOE )=16.734 E(SANI)=111.552 | ------------------------------------------------------------------------------- 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 =-4958.131 grad(E)=7.121 E(BOND)=434.243 E(ANGL)=518.318 | | E(DIHE)=666.249 E(IMPR)=187.136 E(VDW )=-1117.809 E(ELEC)=-5778.704 | | E(HARM)=0.000 E(CDIH)=4.150 E(NOE )=16.734 E(SANI)=111.552 | ------------------------------------------------------------------------------- CNSsolve>set echo on end CNSsolve> CNSsolve>! noe CNSsolve>print threshold=0.2 noe CNSsolve>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.894114E-02 (real) CNSsolve>evaluate ($vio_noe=$violations) EVALUATE: symbol $VIO_NOE set to 1.00000 (real) CNSsolve> CNSsolve>! dihe CNSsolve>print threshold=5.0 cdih Total number of dihedral angle restraints= 196 overall scale = 200.0000 Number of dihedral angle restraints= 196 Number of violations greater than 5.000: 0 RMS deviation= 0.590 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.589524 (real) CNSsolve>evaluate ($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 $RMS_BONDS set to 0.137405E-01 (real) CNSsolve> CNSsolve>print thres=5. angles Number of violations greater 5.000: 1 RMS deviation= 0.901 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.901216 (real) CNSsolve> CNSsolve>print thres=5. impropers Number of violations greater 5.000: 46 RMS deviation= 2.070 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 2.06972 (real) CNSsolve> CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 1177 RMS deviation= 41.022 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 41.0219 (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 $RMS_SANI set to 1.69078 (real) CNSsolve> evaluate ($vio_sani=$violations) EVALUATE: symbol $VIO_SANI set to 15.0000 (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, $sani CNSsolve> do (q=1) (all) SELRPN: 5788 atoms have been selected out of 5788 CNSsolve> CNSsolve> write coordinates sele= ((not resn TIP3) and not resn ANI) output =$filename end SELRPN: 2282 atoms have been selected out of 5788 ASSFIL: file resa_01.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_01_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: 23465560 bytes Maximum dynamic memory overhead: 3856 bytes Program started at: 14:40:23 on 29-Apr-2011 Program stopped at: 14:46:50 on 29-Apr-2011 CPU time used: 386.7292 seconds ============================================================