============================================================ | | | 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: 14:40:22 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 = 426251380 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.426251E+09 (real) CNSsolve>evaluate ($count = 5 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 5.00000 (real) CNSsolve>evaluate ($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_05.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB1 set to "ORI1_or36_05.pdb" (string) CNSsolve> evaluate ($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 = 6.425 ) EVALUATE: symbol $DA1 set to 6.42500 (real) CNSsolve> evaluate ($rhomb1 = 0.570 ) EVALUATE: symbol $RHOMB1 set to 0.570000 (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_05.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB2 set to "ORI2_or36_05.pdb" (string) CNSsolve> evaluate ($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 = -6.753 ) EVALUATE: symbol $DA2 set to -6.75300 (real) CNSsolve> evaluate ($rhomb2 = 0.237 ) EVALUATE: symbol $RHOMB2 set to 0.237000 (real) CNSsolve> end if CNSsolve>end if CNSsolve> CNSsolve>{******************* not yet developed CNSsolve>evaluate ($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 $PDBFILE set to "cnsPDB/sa_cns_5.pdb" (string) CNSsolve> structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 1000000) NBOND= 0(MAXB= 1000000) -> NTHETA= 0(MAXT= 2000000) NGRP= 0(MAXGRP= 1000000) -> NPHI= 0(MAXP= 2000000) NIMPHI= 0(MAXIMP= 1000000) -> NNB= 0(MAXNB= 1000000) CNSsolve> structure STRUcture> @@$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_5.pdb opened. COOR>REMARK FILENAME="sa_cns_5.pdb" COOR>REMARK coordinates built for atom: A MET 1 HT1 COOR>REMARK coordinates built for atom: A MET 1 HT2 COOR>REMARK coordinates built for atom: A MET 1 HT3 COOR>REMARK coordinates built for atom: A HIS 129 HE2 COOR>REMARK coordinates built for atom: A HIS 130 HE2 COOR>REMARK coordinates built for atom: A HIS 131 HE2 COOR>REMARK coordinates built for atom: A HIS 132 HE2 COOR>REMARK coordinates built for atom: A HIS 133 HE2 COOR>REMARK coordinates built for atom: A HIS 134 HE2 COOR>REMARK coordinates built for atom: A HIS 134 OXT COOR>REMARK DATE:29-Apr-2011 14:40:10 created by user: gliu COOR>REMARK VERSION:1.3 COOR>ATOM 1 HA MET A 1 -0.821 -2.333 2.013 1.00 72.44 A COOR>ATOM 2 CB MET A 1 -2.481 -3.663 2.254 1.00 24.14 A %READC-WRN: still 8 missing coordinates (in selected subset) CNSsolve> CNSsolve> if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> coor @@$axispdb1 ASSFIL: file ORI1_or36_05.pdb opened. COOR>ATOM 9900 X ANI 900 5.972 -38.707 -25.243 1.00 0.00 COOR>ATOM 9901 Y ANI 900 7.350 -38.954 -25.442 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_05.pdb opened. COOR>ATOM 9904 X ANI 901 -31.148 -60.452 -22.795 1.00 0.00 COOR>ATOM 9905 Y ANI 901 -32.281 -59.912 -23.447 1.00 0.00 CNSsolve> end if CNSsolve> CNSsolve> {* ------------ coord translation -------------- *} CNSsolve> show max (x) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 27.430000 CNSsolve> evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 27.4300 (real) CNSsolve> show min (x) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -20.506000 CNSsolve> evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -20.5060 (real) CNSsolve> evaluate ($x_centr = -0.5*($xmin + $xmax) ) EVALUATE: symbol $X_CENTR set to -3.46200 (real) CNSsolve> show max (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 8.125000 CNSsolve> evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 8.12500 (real) CNSsolve> show min (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -24.177000 CNSsolve> evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -24.1770 (real) CNSsolve> evaluate ($y_centr = -0.5*($ymin + $ymax) ) EVALUATE: symbol $Y_CENTR set to 8.02600 (real) CNSsolve> show max (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 7.163000 CNSsolve> evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 7.16300 (real) CNSsolve> show min (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -37.064000 CNSsolve> evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -37.0640 (real) CNSsolve> evaluate ($z_centr = -0.5*($zmin + $zmax) ) EVALUATE: symbol $Z_CENTR set to 14.9505 (real) CNSsolve> CNSsolve> coord translate COOR-TRAN> selection = ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 COOR: using atom subset. COOR-TRAN> vector = ( $x_centr $y_centr $z_centr ) COOR-TRAN> end COOR: translation vector =( -3.462000 8.026000 14.950500 ) 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 = 23.968000 CNSsolve>evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 23.9680 (real) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -23.968000 CNSsolve>evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -23.9680 (real) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 16.151000 CNSsolve>evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 16.1510 (real) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -16.151000 CNSsolve>evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -16.1510 (real) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 22.113500 CNSsolve>evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 22.1135 (real) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -22.113500 CNSsolve>evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -22.1135 (real) CNSsolve> CNSsolve> CNSsolve>! loop over several iterations of water filling and dynamics CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>! determine how many boxes are necessary in each dimension CNSsolve>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) EVALUATE: symbol $XBOX set to 4.00000 (real) CNSsolve>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) EVALUATE: symbol $YBOX set to 3.00000 (real) CNSsolve>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) EVALUATE: symbol $ZBOX set to 3.00000 (real) CNSsolve> CNSsolve>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $XMTRAN set to 24.9400 (real) CNSsolve>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $YMTRAN set to 17.1230 (real) CNSsolve>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $ZMTRAN set to 23.0855 (real) CNSsolve> CNSsolve>set echo on message on end CNSsolve>eval ($xcount=0) EVALUATE: symbol $XCOUNT set to 0.00000 (real) CNSsolve>eval ($xtrans = $xmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $XTRANS set to -43.7960 (real) CNSsolve>while ($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 $XTRANS set to -24.9400 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -35.9790 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -17.1230 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.9415 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -23.0855 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-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 =( -24.940000 -17.123000 -23.085500 ) COOR: selected 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 $ZTRANS set to -4.22950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-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 =( -24.940000 -17.123000 -4.229500 ) COOR: selected 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: 24 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 $thickness) SELRPN: 147 atoms have been selected out of 2938 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 513 atoms have been selected out of 2938 Status of internal molecular topology database: -> NATOM= 2425(MAXA= 1000000) NBOND= 2390(MAXB= 1000000) -> NTHETA= 4235(MAXT= 2000000) NGRP= 183(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 135 atoms have been selected out of 2425 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 14.6265 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3073(MAXA= 1000000) NBOND= 2822(MAXB= 1000000) -> NTHETA= 4451(MAXT= 2000000) NGRP= 399(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3073 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3073 COOR: using atom subset. COOR: translation vector =( -24.940000 -17.123000 14.626500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3073 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 18 atoms have been selected out of 3073 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3073 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 158 atoms have been selected out of 3073 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 528 atoms have been selected out of 3073 Status of internal molecular topology database: -> NATOM= 2545(MAXA= 1000000) NBOND= 2470(MAXB= 1000000) -> NTHETA= 4275(MAXT= 2000000) NGRP= 223(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 120 atoms have been selected out of 2545 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 33.4825 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3193(MAXA= 1000000) NBOND= 2902(MAXB= 1000000) -> NTHETA= 4491(MAXT= 2000000) NGRP= 439(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3193 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3193 COOR: using atom subset. COOR: translation vector =( -24.940000 -17.123000 33.482500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3193 CNSsolve> ! all new water 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 3193 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3193 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 215 atoms have been selected out of 3193 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 3193 Status of internal molecular topology database: -> NATOM= 2548(MAXA= 1000000) NBOND= 2472(MAXB= 1000000) -> NTHETA= 4276(MAXT= 2000000) NGRP= 224(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 2548 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 1.73300 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.9415 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -23.0855 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3196(MAXA= 1000000) NBOND= 2904(MAXB= 1000000) -> NTHETA= 4492(MAXT= 2000000) NGRP= 440(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3196 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3196 COOR: using atom subset. COOR: translation vector =( -24.940000 1.733000 -23.085500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3196 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 6 atoms have been selected out of 3196 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3196 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 183 atoms have been selected out of 3196 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 567 atoms have been selected out of 3196 Status of internal molecular topology database: -> NATOM= 2629(MAXA= 1000000) NBOND= 2526(MAXB= 1000000) -> NTHETA= 4303(MAXT= 2000000) NGRP= 251(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 81 atoms have been selected out of 2629 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -4.22950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3277(MAXA= 1000000) NBOND= 2958(MAXB= 1000000) -> NTHETA= 4519(MAXT= 2000000) NGRP= 467(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3277 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3277 COOR: using atom subset. COOR: translation vector =( -24.940000 1.733000 -4.229500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3277 CNSsolve> ! all new water 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 3277 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3277 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 77 atoms have been selected out of 3277 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 444 atoms have been selected out of 3277 Status of internal molecular topology database: -> NATOM= 2833(MAXA= 1000000) NBOND= 2662(MAXB= 1000000) -> NTHETA= 4371(MAXT= 2000000) NGRP= 319(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 204 atoms have been selected out of 2833 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 14.6265 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3481(MAXA= 1000000) NBOND= 3094(MAXB= 1000000) -> NTHETA= 4587(MAXT= 2000000) NGRP= 535(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3481 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3481 COOR: using atom subset. COOR: translation vector =( -24.940000 1.733000 14.626500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3481 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 47 atoms have been selected out of 3481 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3481 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 102 atoms have been selected out of 3481 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 447 atoms have been selected out of 3481 Status of internal molecular topology database: -> NATOM= 3034(MAXA= 1000000) NBOND= 2796(MAXB= 1000000) -> NTHETA= 4438(MAXT= 2000000) NGRP= 386(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 201 atoms have been selected out of 3034 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 33.4825 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3682(MAXA= 1000000) NBOND= 3228(MAXB= 1000000) -> NTHETA= 4654(MAXT= 2000000) NGRP= 602(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3682 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3682 COOR: using atom subset. COOR: translation vector =( -24.940000 1.733000 33.482500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3682 CNSsolve> ! all new water 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 3682 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3682 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 211 atoms have been selected out of 3682 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 3682 Status of internal molecular topology database: -> NATOM= 3049(MAXA= 1000000) NBOND= 2806(MAXB= 1000000) -> NTHETA= 4443(MAXT= 2000000) NGRP= 391(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 3049 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 20.5890 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.9415 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -23.0855 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3697(MAXA= 1000000) NBOND= 3238(MAXB= 1000000) -> NTHETA= 4659(MAXT= 2000000) NGRP= 607(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3697 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3697 COOR: using atom subset. COOR: translation vector =( -24.940000 20.589000 -23.085500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3697 CNSsolve> ! all new water 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 3697 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3697 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 202 atoms have been selected out of 3697 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 615 atoms have been selected out of 3697 Status of internal molecular topology database: -> NATOM= 3082(MAXA= 1000000) NBOND= 2828(MAXB= 1000000) -> NTHETA= 4454(MAXT= 2000000) NGRP= 402(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 33 atoms have been selected out of 3082 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -4.22950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3730(MAXA= 1000000) NBOND= 3260(MAXB= 1000000) -> NTHETA= 4670(MAXT= 2000000) NGRP= 618(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3730 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3730 COOR: using atom subset. COOR: translation vector =( -24.940000 20.589000 -4.229500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3730 CNSsolve> ! all new water 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 3730 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3730 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 175 atoms have been selected out of 3730 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 549 atoms have been selected out of 3730 Status of internal molecular topology database: -> NATOM= 3181(MAXA= 1000000) NBOND= 2894(MAXB= 1000000) -> NTHETA= 4487(MAXT= 2000000) NGRP= 435(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 99 atoms have been selected out of 3181 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 14.6265 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3829(MAXA= 1000000) NBOND= 3326(MAXB= 1000000) -> NTHETA= 4703(MAXT= 2000000) NGRP= 651(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3829 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3829 COOR: using atom subset. COOR: translation vector =( -24.940000 20.589000 14.626500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3829 CNSsolve> ! all new water 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 3829 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3829 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 205 atoms have been selected out of 3829 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 618 atoms have been selected out of 3829 Status of internal molecular topology database: -> NATOM= 3211(MAXA= 1000000) NBOND= 2914(MAXB= 1000000) -> NTHETA= 4497(MAXT= 2000000) NGRP= 445(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 30 atoms have been selected out of 3211 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 33.4825 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3859(MAXA= 1000000) NBOND= 3346(MAXB= 1000000) -> NTHETA= 4713(MAXT= 2000000) NGRP= 661(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3859 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3859 COOR: using atom subset. COOR: translation vector =( -24.940000 20.589000 33.482500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3859 CNSsolve> ! all new water 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 3859 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3859 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3859 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3859 Status of internal molecular topology database: -> NATOM= 3211(MAXA= 1000000) NBOND= 2914(MAXB= 1000000) -> NTHETA= 4497(MAXT= 2000000) NGRP= 445(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3211 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as false CNSsolve> eval ($ycount=$ycount+1) CNSsolve> eval ($ytrans = $ytrans + $boxlength) CNSsolve> CNSsolve> eval ($zcount=0) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) CNSsolve> while ($ztrans < $zmtran) loop wat3 CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve>end loop wat1 CNSsolve>while ($xtrans < $xmtran) loop wat1 NEXTCD: condition evaluated as true CNSsolve> eval ($xcount=$xcount+1) EVALUATE: symbol $XCOUNT set to 2.00000 (real) CNSsolve> eval ($xtrans = $xtrans + $boxlength) EVALUATE: symbol $XTRANS set to -6.08400 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -35.9790 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -17.1230 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.9415 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -23.0855 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3859(MAXA= 1000000) NBOND= 3346(MAXB= 1000000) -> NTHETA= 4713(MAXT= 2000000) NGRP= 661(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3859 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3859 COOR: using atom subset. COOR: translation vector =( -6.084000 -17.123000 -23.085500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3859 CNSsolve> ! all new water 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 3859 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3859 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 184 atoms have been selected out of 3859 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 573 atoms have been selected out of 3859 Status of internal molecular topology database: -> NATOM= 3286(MAXA= 1000000) NBOND= 2964(MAXB= 1000000) -> NTHETA= 4522(MAXT= 2000000) NGRP= 470(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 75 atoms have been selected out of 3286 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -4.22950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3934(MAXA= 1000000) NBOND= 3396(MAXB= 1000000) -> NTHETA= 4738(MAXT= 2000000) NGRP= 686(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3934 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3934 COOR: using atom subset. COOR: translation vector =( -6.084000 -17.123000 -4.229500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3934 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 87 atoms have been selected out of 3934 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3934 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 65 atoms have been selected out of 3934 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 456 atoms have been selected out of 3934 Status of internal molecular topology database: -> NATOM= 3478(MAXA= 1000000) NBOND= 3092(MAXB= 1000000) -> NTHETA= 4586(MAXT= 2000000) NGRP= 534(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 192 atoms have been selected out of 3478 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 14.6265 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4126(MAXA= 1000000) NBOND= 3524(MAXB= 1000000) -> NTHETA= 4802(MAXT= 2000000) NGRP= 750(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4126 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4126 COOR: using atom subset. COOR: translation vector =( -6.084000 -17.123000 14.626500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4126 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 52 atoms have been selected out of 4126 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4126 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 107 atoms have been selected out of 4126 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 477 atoms have been selected out of 4126 Status of internal molecular topology database: -> NATOM= 3649(MAXA= 1000000) NBOND= 3206(MAXB= 1000000) -> NTHETA= 4643(MAXT= 2000000) NGRP= 591(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 171 atoms have been selected out of 3649 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 33.4825 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4297(MAXA= 1000000) NBOND= 3638(MAXB= 1000000) -> NTHETA= 4859(MAXT= 2000000) NGRP= 807(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4297 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4297 COOR: using atom subset. COOR: translation vector =( -6.084000 -17.123000 33.482500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4297 CNSsolve> ! all new water 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 4297 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4297 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 208 atoms have been selected out of 4297 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 624 atoms have been selected out of 4297 Status of internal molecular topology database: -> NATOM= 3673(MAXA= 1000000) NBOND= 3222(MAXB= 1000000) -> NTHETA= 4651(MAXT= 2000000) NGRP= 599(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 24 atoms have been selected out of 3673 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 1.73300 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.9415 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -23.0855 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4321(MAXA= 1000000) NBOND= 3654(MAXB= 1000000) -> NTHETA= 4867(MAXT= 2000000) NGRP= 815(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4321 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4321 COOR: using atom subset. COOR: translation vector =( -6.084000 1.733000 -23.085500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4321 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 89 atoms have been selected out of 4321 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4321 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 66 atoms have been selected out of 4321 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 465 atoms have been selected out of 4321 Status of internal molecular topology database: -> NATOM= 3856(MAXA= 1000000) NBOND= 3344(MAXB= 1000000) -> NTHETA= 4712(MAXT= 2000000) NGRP= 660(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 183 atoms have been selected out of 3856 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -4.22950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4504(MAXA= 1000000) NBOND= 3776(MAXB= 1000000) -> NTHETA= 4928(MAXT= 2000000) NGRP= 876(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4504 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4504 COOR: using atom subset. COOR: translation vector =( -6.084000 1.733000 -4.229500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4504 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 215 atoms have been selected out of 4504 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4504 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 0 atoms have been selected out of 4504 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 4504 Status of internal molecular topology database: -> NATOM= 3859(MAXA= 1000000) NBOND= 3346(MAXB= 1000000) -> NTHETA= 4713(MAXT= 2000000) NGRP= 661(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 3859 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 14.6265 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4507(MAXA= 1000000) NBOND= 3778(MAXB= 1000000) -> NTHETA= 4929(MAXT= 2000000) NGRP= 877(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4507 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4507 COOR: using atom subset. COOR: translation vector =( -6.084000 1.733000 14.626500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4507 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 178 atoms have been selected out of 4507 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4507 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 2 atoms have been selected out of 4507 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 540 atoms have been selected out of 4507 Status of internal molecular topology database: -> NATOM= 3967(MAXA= 1000000) NBOND= 3418(MAXB= 1000000) -> NTHETA= 4749(MAXT= 2000000) NGRP= 697(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 108 atoms have been selected out of 3967 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 33.4825 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4615(MAXA= 1000000) NBOND= 3850(MAXB= 1000000) -> NTHETA= 4965(MAXT= 2000000) NGRP= 913(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4615 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4615 COOR: using atom subset. COOR: translation vector =( -6.084000 1.733000 33.482500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4615 CNSsolve> ! all new water 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 4615 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4615 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 179 atoms have been selected out of 4615 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 546 atoms have been selected out of 4615 Status of internal molecular topology database: -> NATOM= 4069(MAXA= 1000000) NBOND= 3486(MAXB= 1000000) -> NTHETA= 4783(MAXT= 2000000) NGRP= 731(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 102 atoms have been selected out of 4069 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 20.5890 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.9415 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -23.0855 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4717(MAXA= 1000000) NBOND= 3918(MAXB= 1000000) -> NTHETA= 4999(MAXT= 2000000) NGRP= 947(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4717 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4717 COOR: using atom subset. COOR: translation vector =( -6.084000 20.589000 -23.085500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4717 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 15 atoms have been selected out of 4717 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4717 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 164 atoms have been selected out of 4717 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 537 atoms have been selected out of 4717 Status of internal molecular topology database: -> NATOM= 4180(MAXA= 1000000) NBOND= 3560(MAXB= 1000000) -> NTHETA= 4820(MAXT= 2000000) NGRP= 768(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 111 atoms have been selected out of 4180 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -4.22950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4828(MAXA= 1000000) NBOND= 3992(MAXB= 1000000) -> NTHETA= 5036(MAXT= 2000000) NGRP= 984(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4828 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4828 COOR: using atom subset. COOR: translation vector =( -6.084000 20.589000 -4.229500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4828 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 57 atoms have been selected out of 4828 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4828 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 101 atoms have been selected out of 4828 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 474 atoms have been selected out of 4828 Status of internal molecular topology database: -> NATOM= 4354(MAXA= 1000000) NBOND= 3676(MAXB= 1000000) -> NTHETA= 4878(MAXT= 2000000) NGRP= 826(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 174 atoms have been selected out of 4354 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 14.6265 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5002(MAXA= 1000000) NBOND= 4108(MAXB= 1000000) -> NTHETA= 5094(MAXT= 2000000) NGRP= 1042(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5002 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5002 COOR: using atom subset. COOR: translation vector =( -6.084000 20.589000 14.626500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5002 CNSsolve> ! all new water 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 5002 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5002 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 157 atoms have been selected out of 5002 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 498 atoms have been selected out of 5002 Status of internal molecular topology database: -> NATOM= 4504(MAXA= 1000000) NBOND= 3776(MAXB= 1000000) -> NTHETA= 4928(MAXT= 2000000) NGRP= 876(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 150 atoms have been selected out of 4504 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 33.4825 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5152(MAXA= 1000000) NBOND= 4208(MAXB= 1000000) -> NTHETA= 5144(MAXT= 2000000) NGRP= 1092(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5152 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5152 COOR: using atom subset. COOR: translation vector =( -6.084000 20.589000 33.482500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5152 CNSsolve> ! all new water 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 5152 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5152 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 5152 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 5152 Status of internal molecular topology database: -> NATOM= 4510(MAXA= 1000000) NBOND= 3780(MAXB= 1000000) -> NTHETA= 4930(MAXT= 2000000) NGRP= 878(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 4510 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as false CNSsolve> eval ($ycount=$ycount+1) CNSsolve> eval ($ytrans = $ytrans + $boxlength) CNSsolve> CNSsolve> eval ($zcount=0) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) CNSsolve> while ($ztrans < $zmtran) loop wat3 CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve>end loop wat1 CNSsolve>while ($xtrans < $xmtran) loop wat1 NEXTCD: condition evaluated as true CNSsolve> eval ($xcount=$xcount+1) EVALUATE: symbol $XCOUNT set to 3.00000 (real) CNSsolve> eval ($xtrans = $xtrans + $boxlength) EVALUATE: symbol $XTRANS set to 12.7720 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -35.9790 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -17.1230 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.9415 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -23.0855 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5158(MAXA= 1000000) NBOND= 4212(MAXB= 1000000) -> NTHETA= 5146(MAXT= 2000000) NGRP= 1094(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5158 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5158 COOR: using atom subset. COOR: translation vector =( 12.772000 -17.123000 -23.085500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5158 CNSsolve> ! all new water 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 5158 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5158 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 200 atoms have been selected out of 5158 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 609 atoms have been selected out of 5158 Status of internal molecular topology database: -> NATOM= 4549(MAXA= 1000000) NBOND= 3806(MAXB= 1000000) -> NTHETA= 4943(MAXT= 2000000) NGRP= 891(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 39 atoms have been selected out of 4549 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -4.22950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5197(MAXA= 1000000) NBOND= 4238(MAXB= 1000000) -> NTHETA= 5159(MAXT= 2000000) NGRP= 1107(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5197 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5197 COOR: using atom subset. COOR: translation vector =( 12.772000 -17.123000 -4.229500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5197 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 32 atoms have been selected out of 5197 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5197 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 135 atoms have been selected out of 5197 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 501 atoms have been selected out of 5197 Status of internal molecular topology database: -> NATOM= 4696(MAXA= 1000000) NBOND= 3904(MAXB= 1000000) -> NTHETA= 4992(MAXT= 2000000) NGRP= 940(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 147 atoms have been selected out of 4696 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 14.6265 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5344(MAXA= 1000000) NBOND= 4336(MAXB= 1000000) -> NTHETA= 5208(MAXT= 2000000) NGRP= 1156(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5344 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5344 COOR: using atom subset. COOR: translation vector =( 12.772000 -17.123000 14.626500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5344 CNSsolve> ! all new water 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 5344 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5344 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 173 atoms have been selected out of 5344 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 558 atoms have been selected out of 5344 Status of internal molecular topology database: -> NATOM= 4786(MAXA= 1000000) NBOND= 3964(MAXB= 1000000) -> NTHETA= 5022(MAXT= 2000000) NGRP= 970(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 90 atoms have been selected out of 4786 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 33.4825 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5434(MAXA= 1000000) NBOND= 4396(MAXB= 1000000) -> NTHETA= 5238(MAXT= 2000000) NGRP= 1186(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5434 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5434 COOR: using atom subset. COOR: translation vector =( 12.772000 -17.123000 33.482500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5434 CNSsolve> ! all new water 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 5434 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5434 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5434 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5434 Status of internal molecular topology database: -> NATOM= 4786(MAXA= 1000000) NBOND= 3964(MAXB= 1000000) -> NTHETA= 5022(MAXT= 2000000) NGRP= 970(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4786 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 1.73300 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.9415 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -23.0855 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5434(MAXA= 1000000) NBOND= 4396(MAXB= 1000000) -> NTHETA= 5238(MAXT= 2000000) NGRP= 1186(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5434 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5434 COOR: using atom subset. COOR: translation vector =( 12.772000 1.733000 -23.085500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5434 CNSsolve> ! all new water 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 5434 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5434 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 154 atoms have been selected out of 5434 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 522 atoms have been selected out of 5434 Status of internal molecular topology database: -> NATOM= 4912(MAXA= 1000000) NBOND= 4048(MAXB= 1000000) -> NTHETA= 5064(MAXT= 2000000) NGRP= 1012(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 126 atoms have been selected out of 4912 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -4.22950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5560(MAXA= 1000000) NBOND= 4480(MAXB= 1000000) -> NTHETA= 5280(MAXT= 2000000) NGRP= 1228(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5560 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5560 COOR: using atom subset. COOR: translation vector =( 12.772000 1.733000 -4.229500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5560 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 105 atoms have been selected out of 5560 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5560 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 50 atoms have been selected out of 5560 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 465 atoms have been selected out of 5560 Status of internal molecular topology database: -> NATOM= 5095(MAXA= 1000000) NBOND= 4170(MAXB= 1000000) -> NTHETA= 5125(MAXT= 2000000) NGRP= 1073(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 183 atoms have been selected out of 5095 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 14.6265 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5743(MAXA= 1000000) NBOND= 4602(MAXB= 1000000) -> NTHETA= 5341(MAXT= 2000000) NGRP= 1289(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5743 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5743 COOR: using atom subset. COOR: translation vector =( 12.772000 1.733000 14.626500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5743 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 93 atoms have been selected out of 5743 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5743 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 37 atoms have been selected out of 5743 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 390 atoms have been selected out of 5743 Status of internal molecular topology database: -> NATOM= 5353(MAXA= 1000000) NBOND= 4342(MAXB= 1000000) -> NTHETA= 5211(MAXT= 2000000) NGRP= 1159(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 258 atoms have been selected out of 5353 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 33.4825 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-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 =( 12.772000 1.733000 33.482500 ) COOR: selected 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 $thickness) SELRPN: 199 atoms have been selected out of 6001 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 597 atoms have been selected out of 6001 Status of internal molecular topology database: -> NATOM= 5404(MAXA= 1000000) NBOND= 4376(MAXB= 1000000) -> NTHETA= 5228(MAXT= 2000000) NGRP= 1176(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 51 atoms have been selected out of 5404 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 20.5890 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.9415 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -23.0855 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6052(MAXA= 1000000) NBOND= 4808(MAXB= 1000000) -> NTHETA= 5444(MAXT= 2000000) NGRP= 1392(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6052 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6052 COOR: using atom subset. COOR: translation vector =( 12.772000 20.589000 -23.085500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6052 CNSsolve> ! all new water 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 6052 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6052 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 6052 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 6052 Status of internal molecular topology database: -> NATOM= 5410(MAXA= 1000000) NBOND= 4380(MAXB= 1000000) -> NTHETA= 5230(MAXT= 2000000) NGRP= 1178(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 5410 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -4.22950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6058(MAXA= 1000000) NBOND= 4812(MAXB= 1000000) -> NTHETA= 5446(MAXT= 2000000) NGRP= 1394(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6058 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6058 COOR: using atom subset. COOR: translation vector =( 12.772000 20.589000 -4.229500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6058 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 8 atoms have been selected out of 6058 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6058 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 176 atoms have been selected out of 6058 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 552 atoms have been selected out of 6058 Status of internal molecular topology database: -> NATOM= 5506(MAXA= 1000000) NBOND= 4444(MAXB= 1000000) -> NTHETA= 5262(MAXT= 2000000) NGRP= 1210(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 96 atoms have been selected out of 5506 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 14.6265 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6154(MAXA= 1000000) NBOND= 4876(MAXB= 1000000) -> NTHETA= 5478(MAXT= 2000000) NGRP= 1426(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6154 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6154 COOR: using atom subset. COOR: translation vector =( 12.772000 20.589000 14.626500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6154 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 32 atoms have been selected out of 6154 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6154 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 124 atoms have been selected out of 6154 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 468 atoms have been selected out of 6154 Status of internal molecular topology database: -> NATOM= 5686(MAXA= 1000000) NBOND= 4564(MAXB= 1000000) -> NTHETA= 5322(MAXT= 2000000) NGRP= 1270(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 180 atoms have been selected out of 5686 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 33.4825 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6334(MAXA= 1000000) NBOND= 4996(MAXB= 1000000) -> NTHETA= 5538(MAXT= 2000000) NGRP= 1486(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6334 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6334 COOR: using atom subset. COOR: translation vector =( 12.772000 20.589000 33.482500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6334 CNSsolve> ! all new water 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 6334 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6334 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 204 atoms have been selected out of 6334 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 612 atoms have been selected out of 6334 Status of internal molecular topology database: -> NATOM= 5722(MAXA= 1000000) NBOND= 4588(MAXB= 1000000) -> NTHETA= 5334(MAXT= 2000000) NGRP= 1282(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 36 atoms have been selected out of 5722 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 31.6280 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -35.9790 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -17.1230 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.9415 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -23.0855 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-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 =( 31.628000 -17.123000 -23.085500 ) COOR: selected 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 $ZTRANS set to -4.22950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-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 =( 31.628000 -17.123000 -4.229500 ) COOR: selected 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 $ZTRANS set to 14.6265 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-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 =( 31.628000 -17.123000 14.626500 ) COOR: selected 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 $ZTRANS set to 33.4825 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-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 =( 31.628000 -17.123000 33.482500 ) COOR: selected 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 $YTRANS set to 1.73300 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.9415 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -23.0855 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-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 =( 31.628000 1.733000 -23.085500 ) COOR: selected 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 $ZTRANS set to -4.22950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-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 =( 31.628000 1.733000 -4.229500 ) COOR: selected 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 $ZTRANS set to 14.6265 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-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 =( 31.628000 1.733000 14.626500 ) COOR: selected 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: 10 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 $thickness) SELRPN: 170 atoms have been selected out of 6370 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 540 atoms have been selected out of 6370 Status of internal molecular topology database: -> NATOM= 5830(MAXA= 1000000) NBOND= 4660(MAXB= 1000000) -> NTHETA= 5370(MAXT= 2000000) NGRP= 1318(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W423" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 108 atoms have been selected out of 5830 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 33.4825 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6478(MAXA= 1000000) NBOND= 5092(MAXB= 1000000) -> NTHETA= 5586(MAXT= 2000000) NGRP= 1534(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6478 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6478 COOR: using atom subset. COOR: translation vector =( 31.628000 1.733000 33.482500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6478 CNSsolve> ! all new water 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 6478 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6478 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 6478 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 6478 Status of internal molecular topology database: -> NATOM= 5836(MAXA= 1000000) NBOND= 4664(MAXB= 1000000) -> NTHETA= 5372(MAXT= 2000000) NGRP= 1320(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W424" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 5836 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 20.5890 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -41.9415 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -23.0855 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6484(MAXA= 1000000) NBOND= 5096(MAXB= 1000000) -> NTHETA= 5588(MAXT= 2000000) NGRP= 1536(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6484 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6484 COOR: using atom subset. COOR: translation vector =( 31.628000 20.589000 -23.085500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6484 CNSsolve> ! all new water 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 6484 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6484 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6484 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6484 Status of internal molecular topology database: -> NATOM= 5836(MAXA= 1000000) NBOND= 4664(MAXB= 1000000) -> NTHETA= 5372(MAXT= 2000000) NGRP= 1320(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W431" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5836 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -4.22950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6484(MAXA= 1000000) NBOND= 5096(MAXB= 1000000) -> NTHETA= 5588(MAXT= 2000000) NGRP= 1536(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6484 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6484 COOR: using atom subset. COOR: translation vector =( 31.628000 20.589000 -4.229500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6484 CNSsolve> ! all new water 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 6484 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6484 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6484 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6484 Status of internal molecular topology database: -> NATOM= 5836(MAXA= 1000000) NBOND= 4664(MAXB= 1000000) -> NTHETA= 5372(MAXT= 2000000) NGRP= 1320(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W432" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5836 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 14.6265 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6484(MAXA= 1000000) NBOND= 5096(MAXB= 1000000) -> NTHETA= 5588(MAXT= 2000000) NGRP= 1536(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6484 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6484 COOR: using atom subset. COOR: translation vector =( 31.628000 20.589000 14.626500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6484 CNSsolve> ! all new water 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 6484 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6484 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 205 atoms have been selected out of 6484 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 615 atoms have been selected out of 6484 Status of internal molecular topology database: -> NATOM= 5869(MAXA= 1000000) NBOND= 4686(MAXB= 1000000) -> NTHETA= 5383(MAXT= 2000000) NGRP= 1331(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W433" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 33 atoms have been selected out of 5869 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 33.4825 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6517(MAXA= 1000000) NBOND= 5118(MAXB= 1000000) -> NTHETA= 5599(MAXT= 2000000) NGRP= 1547(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6517 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6517 COOR: using atom subset. COOR: translation vector =( 31.628000 20.589000 33.482500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6517 CNSsolve> ! all new water 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 6517 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6517 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6517 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6517 Status of internal molecular topology database: -> NATOM= 5869(MAXA= 1000000) NBOND= 4686(MAXB= 1000000) -> NTHETA= 5383(MAXT= 2000000) NGRP= 1331(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W434" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5869 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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: 5869 atoms have been selected out of 5869 CNSsolve>show min (store1) (segid w*) SELRPN: 3579 atoms have been selected out of 5869 SHOW: minimum of selected elements = 2291.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3579 atoms have been selected out of 5869 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3579 atoms have been selected out of 5869 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3579 atoms have been selected out of 5869 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 $thickness)) end SELRPN: 0 atoms have been selected out of 5869 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5869(MAXA= 1000000) NBOND= 4686(MAXB= 1000000) -> NTHETA= 5383(MAXT= 2000000) NGRP= 1331(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($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 5869 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 $WATERNAM0 set to "refinedPDB_w/resa_05_waterIni.pdb" (string) CNSsolve> else CNSsolve> evaluate ($waternam0 = $outwatr+encode($count)+"_waterIni.pdb") CNSsolve> end if CNSsolve> write coordinates output = $waternam0 end ASSFIL: file resa_05_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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 3 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 2 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 3 and name N ) (resid 3 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 3 and name C ) (resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 4 and name N ) (resid 4 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 4 and name C ) (resid 5 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 5 and name N ) (resid 5 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 5 and name C ) (resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 6 and name N ) (resid 6 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 6 and name C ) (resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 7 and name N ) (resid 7 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 7 and name C ) (resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 8 and name N ) (resid 8 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 8 and name C ) (resid 9 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 9 and name N ) (resid 9 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 11 and name C ) (resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 12 and name N ) (resid 12 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 12 and name C ) (resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 17 and name C ) (resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 18 and name N ) (resid 18 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 18 and name C ) (resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 19 and name N ) (resid 19 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 27 and name C ) (resid 28 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 28 and name N ) (resid 28 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 28 and name C ) (resid 29 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 29 and name N ) (resid 29 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 29 and name C ) (resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 30 and name N ) (resid 30 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 30 and name C ) (resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 31 and name N ) (resid 31 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 31 and name C ) (resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 32 and name N ) (resid 32 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 34 and name C ) (resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 35 and name N ) (resid 35 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 35 and name C ) (resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 36 and name N ) (resid 36 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 36 and name C ) (resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 37 and name N ) (resid 37 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 37 and name C ) (resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 38 and name N ) (resid 38 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 38 and name C ) (resid 39 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 39 and name N ) (resid 39 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 41 and name C ) (resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 42 and name N ) (resid 42 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 42 and name C ) (resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 43 and name N ) (resid 43 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 43 and name C ) (resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 44 and name N ) (resid 44 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 44 and name C ) (resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 45 and name N ) (resid 45 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 45 and name C ) (resid 46 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 46 and name N ) (resid 46 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 46 and name C ) (resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 47 and name N ) (resid 47 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 60 and name C ) (resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 61 and name N ) (resid 61 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 61 and name C ) (resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 62 and name N ) (resid 62 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 62 and name C ) (resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 63 and name N ) (resid 63 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 63 and name C ) (resid 64 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 64 and name N ) (resid 64 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 64 and name C ) (resid 65 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 65 and name N ) (resid 65 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 65 and name C ) (resid 66 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 66 and name N ) (resid 66 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 66 and name C ) (resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 67 and name N ) (resid 67 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 67 and name C ) (resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 68 and name N ) (resid 68 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 68 and name C ) (resid 69 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 69 and name N ) (resid 69 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 69 and name C ) (resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 70 and name N ) (resid 70 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 70 and name C ) (resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 71 and name N ) (resid 71 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 71 and name C ) (resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 72 and name N ) (resid 72 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 87 and name C ) (resid 88 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 88 and name N ) (resid 88 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 88 and name C ) (resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 89 and name N ) (resid 89 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 89 and name C ) (resid 90 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 90 and name N ) (resid 90 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 90 and name C ) (resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 91 and name N ) (resid 91 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 91 and name C ) (resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 92 and name N ) (resid 92 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 92 and name C ) (resid 93 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 93 and name N ) (resid 93 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 93 and name C ) (resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 94 and name N ) (resid 94 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 94 and name C ) (resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 95 and name N ) (resid 95 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 96 and name C ) (resid 97 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 97 and name N ) (resid 97 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 98 and name C ) (resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 99 and name N ) (resid 99 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 103 and name C ) (resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 104 and name N ) (resid 104 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 104 and name C ) (resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 105 and name N ) (resid 105 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 105 and name C ) (resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 106 and name N ) (resid 106 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 106 and name C ) (resid 107 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 107 and name N ) (resid 107 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 109 and name C ) (resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 110 and name N ) (resid 110 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 110 and name C ) (resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 111 and name N ) (resid 111 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 111 and name C ) (resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 112 and name N ) (resid 112 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 112 and name C ) (resid 113 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 113 and name N ) (resid 113 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 113 and name C ) (resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 114 and name N ) (resid 114 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 114 and name C ) (resid 115 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 115 and name N ) (resid 115 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 115 and name C ) (resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 116 and name N ) (resid 116 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 116 and name C ) (resid 117 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 117 and name N ) (resid 117 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 117 and name C ) (resid 118 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 118 and name N ) (resid 118 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 118 and name C ) (resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 119 and name N ) (resid 119 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 119 and name C ) (resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 120 and name N ) (resid 120 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 120 and name C ) (resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 121 and name N ) (resid 121 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 121 and name C ) (resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 122 and name N ) (resid 122 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 122 and name C ) (resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 123 and name N ) (resid 123 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 123 and name C ) (resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 124 and name N ) (resid 124 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 124 and name C ) (resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 125 and name N ) (resid 125 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 125 and name C ) (resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 126 and name N ) (resid 126 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 126 and name C ) (resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 127 and name N ) (resid 127 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 127 and name C ) (resid 128 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 DIHEDRAL> assign (resid 128 and name N ) (resid 128 and name CA ) SELRPN: 1 atoms have been selected out of 5869 SELRPN: 1 atoms have been selected out of 5869 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 5869 SELRPN: 1 atoms have been selected out of 5869 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 $rhomb1 using harmonic potential. Setting coefficients for class RDC1 to 0.000 6.425 0.570 SANI> @@$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 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 4 and name HN ) -11.754 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 6 and name HN ) -8.853 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 7 and name HN ) -3.090 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 8 and name HN ) -4.637 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 10 and name HN ) 2.338 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 11 and name HN ) -3.007 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 12 and name HN ) 10.756 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 13 and name HN ) 10.181 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 14 and name HN ) 6.155 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 17 and name HN ) 7.846 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 18 and name HN ) 8.367 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 20 and name HN ) 14.385 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 26 and name HN ) -6.146 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 30 and name HN ) -8.341 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 31 and name HN ) -3.557 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 32 and name HN ) 0.704 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 33 and name HN ) -0.770 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 34 and name HN ) 12.821 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 35 and name HN ) 11.576 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 36 and name HN ) 7.225 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 37 and name HN ) 14.133 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 38 and name HN ) 11.139 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 42 and name HN ) 8.584 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 43 and name HN ) 5.886 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 44 and name HN ) 11.634 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 45 and name HN ) 10.958 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 47 and name HN ) 6.771 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 48 and name HN ) 9.069 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 53 and name HN ) -3.613 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 54 and name HN ) -9.868 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 55 and name HN ) -8.901 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 56 and name HN ) -8.583 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 57 and name HN ) -2.719 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 58 and name HN ) -2.207 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 59 and name HN ) -2.584 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 60 and name HN ) 9.374 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 61 and name HN ) 12.143 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 62 and name HN ) -1.645 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 63 and name HN ) 0.619 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 67 and name HN ) 7.955 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 68 and name HN ) 12.594 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 70 and name HN ) 4.501 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 71 and name HN ) 14.020 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 72 and name HN ) 10.933 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 73 and name HN ) 2.891 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 76 and name HN ) 4.685 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 79 and name HN ) -8.908 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 81 and name HN ) -3.262 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 82 and name HN ) -6.854 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 83 and name HN ) -1.151 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 84 and name HN ) -3.495 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 85 and name HN ) -3.674 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 86 and name HN ) 3.223 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 89 and name HN ) -1.765 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 91 and name HN ) 10.104 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 92 and name HN ) 5.790 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 94 and name HN ) 7.828 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 95 and name HN ) 10.733 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 98 and name HN ) 9.797 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 99 and name HN ) 6.651 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 102 and name HN ) 4.681 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 105 and name HN ) -4.243 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 106 and name HN ) -5.457 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 108 and name HN ) -1.224 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 109 and name HN ) -1.125 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 110 and name HN ) 7.766 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 111 and name HN ) 12.080 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 112 and name HN ) 12.479 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 114 and name HN ) 8.751 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 119 and name HN ) 11.643 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 120 and name HN ) 10.596 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 121 and name HN ) 8.376 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 122 and name HN ) 10.805 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 123 and name HN ) 9.317 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 124 and name HN ) 8.726 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 125 and name HN ) 10.337 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 126 and name HN ) 11.756 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 127 and name HN ) 6.190 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> class=rdc2 potential=harmonic coeff 0.0 $da2 $rhomb2 using harmonic potential. Setting coefficients for class RDC2 to 0.000 -6.753 0.237 SANI> @@$file2sani ASSFIL: file or36_rdc2.tbl opened. SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 4 and name HN ) 2.719 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 6 and name HN ) 1.615 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 7 and name HN ) 9.168 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 8 and name HN ) 3.954 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 10 and name HN ) 9.690 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 11 and name HN ) -10.087 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 12 and name HN ) -5.651 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 13 and name HN ) 4.498 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 14 and name HN ) 3.621 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 17 and name HN ) 3.805 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 18 and name HN ) -0.834 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 19 and name HN ) -8.311 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 20 and name HN ) -2.179 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 21 and name HN ) -8.421 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 22 and name HN ) -6.524 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 26 and name HN ) -10.150 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 27 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 27 and name HN ) -7.666 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 30 and name HN ) 4.560 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 31 and name HN ) 9.436 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 32 and name HN ) 5.971 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 33 and name HN ) 10.296 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 34 and name HN ) -2.763 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 35 and name HN ) -2.464 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 36 and name HN ) -11.782 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 37 and name HN ) -6.001 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 38 and name HN ) -3.482 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 41 and name HN ) -3.602 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 42 and name HN ) -4.442 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 43 and name HN ) -12.249 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 44 and name HN ) -9.137 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 45 and name HN ) -3.386 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 47 and name HN ) -12.227 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 48 and name HN ) 1.840 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 53 and name HN ) 7.347 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 54 and name HN ) -1.495 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 55 and name HN ) 7.592 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 56 and name HN ) 3.146 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 57 and name HN ) 10.029 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 58 and name HN ) 6.245 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 59 and name HN ) 7.297 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 60 and name HN ) 0.190 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 61 and name HN ) -8.433 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 62 and name HN ) -13.595 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 63 and name HN ) -11.503 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 67 and name HN ) -12.856 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 68 and name HN ) -7.756 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 70 and name HN ) -13.614 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 71 and name HN ) -8.430 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 72 and name HN ) -5.781 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 73 and name HN ) -8.177 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 76 and name HN ) 0.633 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 78 and name HN ) 0.989 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 79 and name HN ) 7.590 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 81 and name HN ) 8.322 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 82 and name HN ) 1.540 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 83 and name HN ) 6.212 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 84 and name HN ) 1.878 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 85 and name HN ) -0.629 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 86 and name HN ) 4.039 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 87 and name HN ) -2.879 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 89 and name HN ) -7.852 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 91 and name HN ) -5.885 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 92 and name HN ) -8.060 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 94 and name HN ) -5.043 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 95 and name HN ) -7.429 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 98 and name HN ) -4.778 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 99 and name HN ) -6.601 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 102 and name HN ) 4.176 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 104 and name HN ) 4.812 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 105 and name HN ) 8.048 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 106 and name HN ) 2.189 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 108 and name HN ) 0.836 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 109 and name HN ) -6.605 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 110 and name HN ) -10.673 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 111 and name HN ) -0.055 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 112 and name HN ) -5.135 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 114 and name HN ) -10.031 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 116 and name HN ) -9.336 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 119 and name HN ) -6.362 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 120 and name HN ) -11.846 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 121 and name HN ) -13.762 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 122 and name HN ) -5.881 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 123 and name HN ) -9.774 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 124 and name HN ) -16.184 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 125 and name HN ) -5.953 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 126 and name HN ) 0.290 2.500 SELRPN: 1 atoms have been selected out of 5869 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5869 SELRPN> ( resid 127 and name HN ) -10.540 2.500 SELRPN: 1 atoms have been selected out of 5869 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 ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3579 atoms have been selected out of 5869 SELRPN: 3579 atoms have been selected out of 5869 SELRPN: 3579 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> end if CNSsolve> CNSsolve> {* reduce improper and angle force constant for some atoms *} CNSsolve> evaluate ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 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 5869 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10737 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10639 exclusions and 5857 interactions(1-4) NBONDS: found 601778 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10556.759 grad(E)=9.917 E(BOND)=2.936 E(ANGL)=5.446 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=761.724 E(ELEC)=-13465.450 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10645.888 grad(E)=8.321 E(BOND)=7.283 E(ANGL)=11.878 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=753.767 E(ELEC)=-13557.401 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10787.727 grad(E)=7.618 E(BOND)=97.160 E(ANGL)=141.613 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=726.297 E(ELEC)=-13891.382 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10966.832 grad(E)=5.988 E(BOND)=226.034 E(ANGL)=62.818 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=705.671 E(ELEC)=-14099.940 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11048.072 grad(E)=6.630 E(BOND)=479.096 E(ANGL)=13.921 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=682.422 E(ELEC)=-14362.097 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11324.339 grad(E)=5.981 E(BOND)=526.204 E(ANGL)=18.336 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=686.815 E(ELEC)=-14694.280 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11489.253 grad(E)=8.894 E(BOND)=872.838 E(ANGL)=48.478 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=710.863 E(ELEC)=-15260.017 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-11856.126 grad(E)=12.591 E(BOND)=720.801 E(ANGL)=130.910 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=772.006 E(ELEC)=-15618.427 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-11868.276 grad(E)=10.913 E(BOND)=718.835 E(ANGL)=81.844 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=758.407 E(ELEC)=-15565.948 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12300.847 grad(E)=8.515 E(BOND)=643.772 E(ANGL)=68.227 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=797.234 E(ELEC)=-15948.666 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12301.266 grad(E)=8.720 E(BOND)=645.902 E(ANGL)=75.424 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=799.352 E(ELEC)=-15960.530 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12475.813 grad(E)=7.226 E(BOND)=346.505 E(ANGL)=58.574 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=789.192 E(ELEC)=-15808.669 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12486.020 grad(E)=5.963 E(BOND)=385.718 E(ANGL)=37.131 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=790.496 E(ELEC)=-15837.950 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-12565.916 grad(E)=4.999 E(BOND)=292.987 E(ANGL)=18.390 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=788.906 E(ELEC)=-15804.784 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-12578.165 grad(E)=5.578 E(BOND)=254.713 E(ANGL)=25.884 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=788.392 E(ELEC)=-15785.739 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12641.966 grad(E)=6.006 E(BOND)=189.467 E(ANGL)=98.312 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=774.814 E(ELEC)=-15843.143 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12642.428 grad(E)=5.762 E(BOND)=193.459 E(ANGL)=88.430 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=775.755 E(ELEC)=-15838.656 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12747.657 grad(E)=5.424 E(BOND)=156.875 E(ANGL)=75.874 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=764.829 E(ELEC)=-15883.820 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- NBONDS: found 602013 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0009 ----------------------- | Etotal =-12823.311 grad(E)=6.833 E(BOND)=183.210 E(ANGL)=64.268 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=754.422 E(ELEC)=-15963.796 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13038.822 grad(E)=6.926 E(BOND)=295.513 E(ANGL)=41.428 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=720.520 E(ELEC)=-16234.868 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-13047.795 grad(E)=7.790 E(BOND)=343.988 E(ANGL)=56.321 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=715.828 E(ELEC)=-16302.518 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13078.470 grad(E)=8.790 E(BOND)=760.987 E(ANGL)=90.986 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=678.983 E(ELEC)=-16748.011 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-13170.942 grad(E)=5.154 E(BOND)=521.470 E(ANGL)=21.677 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=691.934 E(ELEC)=-16544.609 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13215.345 grad(E)=4.820 E(BOND)=457.166 E(ANGL)=19.455 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=690.300 E(ELEC)=-16520.851 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0009 ----------------------- | Etotal =-13266.176 grad(E)=5.639 E(BOND)=339.889 E(ANGL)=26.128 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=687.675 E(ELEC)=-16458.453 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-13298.128 grad(E)=7.653 E(BOND)=287.579 E(ANGL)=108.528 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=702.347 E(ELEC)=-16535.166 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0003 ----------------------- | Etotal =-13324.288 grad(E)=5.453 E(BOND)=299.394 E(ANGL)=47.506 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=695.345 E(ELEC)=-16505.118 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-13388.594 grad(E)=5.324 E(BOND)=282.498 E(ANGL)=55.344 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=709.452 E(ELEC)=-16574.474 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-13410.989 grad(E)=6.119 E(BOND)=297.117 E(ANGL)=73.379 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=730.386 E(ELEC)=-16650.455 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13460.664 grad(E)=6.662 E(BOND)=263.244 E(ANGL)=38.494 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=746.897 E(ELEC)=-16647.884 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-13471.489 grad(E)=5.327 E(BOND)=269.010 E(ANGL)=28.153 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=741.403 E(ELEC)=-16648.640 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-13532.717 grad(E)=4.801 E(BOND)=288.839 E(ANGL)=23.659 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=748.635 E(ELEC)=-16732.435 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- NBONDS: found 602574 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-13591.587 grad(E)=5.730 E(BOND)=402.069 E(ANGL)=43.073 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=774.620 E(ELEC)=-16949.934 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-13652.957 grad(E)=7.521 E(BOND)=527.455 E(ANGL)=66.353 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=824.520 E(ELEC)=-17209.871 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-13671.070 grad(E)=5.915 E(BOND)=468.022 E(ANGL)=39.877 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=803.627 E(ELEC)=-17121.181 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13780.596 grad(E)=4.990 E(BOND)=391.536 E(ANGL)=24.185 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=839.526 E(ELEC)=-17174.428 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-13788.525 grad(E)=5.573 E(BOND)=381.706 E(ANGL)=30.059 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=855.308 E(ELEC)=-17194.183 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-13847.325 grad(E)=5.812 E(BOND)=344.537 E(ANGL)=67.295 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=890.201 E(ELEC)=-17287.943 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-13852.917 grad(E)=5.166 E(BOND)=346.155 E(ANGL)=47.894 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=880.910 E(ELEC)=-17266.461 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13913.770 grad(E)=4.907 E(BOND)=271.605 E(ANGL)=33.012 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=874.464 E(ELEC)=-17231.436 | | E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- 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 5869 CNSsolve> do (refx=x) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (refy=y) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (refz=z) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2325 atoms have been selected out of 5869 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17607 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10639 exclusions and 5857 interactions(1-4) NBONDS: found 602984 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13913.770 grad(E)=4.907 E(BOND)=271.605 E(ANGL)=33.012 | | E(DIHE)=972.008 E(IMPR)=1156.620 E(VDW )=874.464 E(ELEC)=-17231.436 | | E(HARM)=0.000 E(CDIH)=0.369 E(NOE )=4.728 E(SANI)=4.860 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13923.485 grad(E)=4.637 E(BOND)=272.361 E(ANGL)=32.721 | | E(DIHE)=971.597 E(IMPR)=1156.059 E(VDW )=871.363 E(ELEC)=-17237.407 | | E(HARM)=0.002 E(CDIH)=0.363 E(NOE )=4.609 E(SANI)=4.849 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13985.309 grad(E)=3.574 E(BOND)=294.832 E(ANGL)=39.218 | | E(DIHE)=967.922 E(IMPR)=1151.084 E(VDW )=843.911 E(ELEC)=-17291.131 | | E(HARM)=0.154 E(CDIH)=0.338 E(NOE )=3.610 E(SANI)=4.754 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-14001.658 grad(E)=5.057 E(BOND)=335.686 E(ANGL)=57.349 | | E(DIHE)=964.860 E(IMPR)=1147.000 E(VDW )=821.413 E(ELEC)=-17336.367 | | E(HARM)=0.476 E(CDIH)=0.367 E(NOE )=2.875 E(SANI)=4.683 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-14154.348 grad(E)=4.136 E(BOND)=339.850 E(ANGL)=66.025 | | E(DIHE)=959.093 E(IMPR)=1132.396 E(VDW )=756.368 E(ELEC)=-17416.889 | | E(HARM)=2.006 E(CDIH)=0.742 E(NOE )=1.473 E(SANI)=4.588 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0011 ----------------------- | Etotal =-14336.796 grad(E)=6.736 E(BOND)=471.873 E(ANGL)=164.139 | | E(DIHE)=944.524 E(IMPR)=1099.827 E(VDW )=599.119 E(ELEC)=-17640.720 | | E(HARM)=14.341 E(CDIH)=5.502 E(NOE )=0.033 E(SANI)=4.565 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-14312.999 grad(E)=13.544 E(BOND)=632.745 E(ANGL)=439.626 | | E(DIHE)=931.675 E(IMPR)=1072.725 E(VDW )=439.107 E(ELEC)=-17895.958 | | E(HARM)=51.742 E(CDIH)=9.260 E(NOE )=0.022 E(SANI)=6.058 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-14499.270 grad(E)=5.589 E(BOND)=435.589 E(ANGL)=254.991 | | E(DIHE)=937.822 E(IMPR)=1084.080 E(VDW )=513.721 E(ELEC)=-17765.555 | | E(HARM)=29.005 E(CDIH)=6.311 E(NOE )=0.024 E(SANI)=4.742 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-14619.329 grad(E)=4.722 E(BOND)=383.332 E(ANGL)=340.105 | | E(DIHE)=931.142 E(IMPR)=1075.124 E(VDW )=462.021 E(ELEC)=-17863.472 | | E(HARM)=43.957 E(CDIH)=3.475 E(NOE )=0.019 E(SANI)=4.967 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14619.981 grad(E)=5.068 E(BOND)=384.228 E(ANGL)=349.877 | | E(DIHE)=930.628 E(IMPR)=1074.503 E(VDW )=458.273 E(ELEC)=-17871.192 | | E(HARM)=45.324 E(CDIH)=3.327 E(NOE )=0.018 E(SANI)=5.033 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-14691.069 grad(E)=5.905 E(BOND)=364.102 E(ANGL)=430.037 | | E(DIHE)=923.566 E(IMPR)=1069.559 E(VDW )=413.987 E(ELEC)=-17962.500 | | E(HARM)=63.557 E(CDIH)=1.053 E(NOE )=0.013 E(SANI)=5.555 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-14696.932 grad(E)=4.544 E(BOND)=357.454 E(ANGL)=404.200 | | E(DIHE)=925.062 E(IMPR)=1070.476 E(VDW )=422.946 E(ELEC)=-17942.846 | | E(HARM)=59.249 E(CDIH)=1.307 E(NOE )=0.014 E(SANI)=5.208 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-14774.645 grad(E)=3.404 E(BOND)=340.408 E(ANGL)=422.774 | | E(DIHE)=921.169 E(IMPR)=1070.096 E(VDW )=391.721 E(ELEC)=-17999.233 | | E(HARM)=72.838 E(CDIH)=0.451 E(NOE )=0.017 E(SANI)=5.115 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-14781.703 grad(E)=4.293 E(BOND)=348.810 E(ANGL)=437.012 | | E(DIHE)=919.649 E(IMPR)=1070.268 E(VDW )=380.017 E(ELEC)=-18021.946 | | E(HARM)=78.955 E(CDIH)=0.354 E(NOE )=0.021 E(SANI)=5.157 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-14869.593 grad(E)=3.653 E(BOND)=348.951 E(ANGL)=448.948 | | E(DIHE)=915.612 E(IMPR)=1075.037 E(VDW )=342.971 E(ELEC)=-18108.120 | | E(HARM)=101.306 E(CDIH)=0.163 E(NOE )=0.124 E(SANI)=5.413 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-14873.784 grad(E)=4.348 E(BOND)=362.074 E(ANGL)=456.310 | | E(DIHE)=914.602 E(IMPR)=1076.714 E(VDW )=333.956 E(ELEC)=-18131.377 | | E(HARM)=108.102 E(CDIH)=0.152 E(NOE )=0.176 E(SANI)=5.507 | ------------------------------------------------------------------------------- NBONDS: found 603047 intra-atom interactions --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-14948.467 grad(E)=4.855 E(BOND)=395.843 E(ANGL)=486.881 | | E(DIHE)=908.252 E(IMPR)=1089.217 E(VDW )=293.746 E(ELEC)=-18275.985 | | E(HARM)=146.995 E(CDIH)=0.330 E(NOE )=0.373 E(SANI)=5.879 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-14950.237 grad(E)=4.314 E(BOND)=383.165 E(ANGL)=480.890 | | E(DIHE)=909.039 E(IMPR)=1087.441 E(VDW )=298.370 E(ELEC)=-18256.969 | | E(HARM)=141.388 E(CDIH)=0.277 E(NOE )=0.342 E(SANI)=5.821 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-15030.412 grad(E)=3.798 E(BOND)=359.555 E(ANGL)=439.897 | | E(DIHE)=908.198 E(IMPR)=1099.727 E(VDW )=285.254 E(ELEC)=-18296.893 | | E(HARM)=167.090 E(CDIH)=0.262 E(NOE )=0.437 E(SANI)=6.062 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15030.667 grad(E)=4.018 E(BOND)=360.891 E(ANGL)=438.907 | | E(DIHE)=908.158 E(IMPR)=1100.483 E(VDW )=284.626 E(ELEC)=-18299.262 | | E(HARM)=168.744 E(CDIH)=0.264 E(NOE )=0.443 E(SANI)=6.080 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-15107.155 grad(E)=3.449 E(BOND)=378.310 E(ANGL)=423.212 | | E(DIHE)=905.013 E(IMPR)=1115.641 E(VDW )=272.037 E(ELEC)=-18408.441 | | E(HARM)=199.841 E(CDIH)=0.319 E(NOE )=0.430 E(SANI)=6.483 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-15107.773 grad(E)=3.769 E(BOND)=383.827 E(ANGL)=424.073 | | E(DIHE)=904.722 E(IMPR)=1117.196 E(VDW )=271.121 E(ELEC)=-18419.175 | | E(HARM)=203.154 E(CDIH)=0.330 E(NOE )=0.436 E(SANI)=6.544 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-15167.250 grad(E)=5.035 E(BOND)=389.002 E(ANGL)=399.424 | | E(DIHE)=901.701 E(IMPR)=1130.655 E(VDW )=270.928 E(ELEC)=-18492.700 | | E(HARM)=226.162 E(CDIH)=0.205 E(NOE )=0.478 E(SANI)=6.896 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-15168.132 grad(E)=4.476 E(BOND)=384.704 E(ANGL)=399.085 | | E(DIHE)=902.011 E(IMPR)=1129.112 E(VDW )=270.750 E(ELEC)=-18484.774 | | E(HARM)=223.510 E(CDIH)=0.204 E(NOE )=0.470 E(SANI)=6.795 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-15240.119 grad(E)=3.297 E(BOND)=370.187 E(ANGL)=345.469 | | E(DIHE)=900.707 E(IMPR)=1140.791 E(VDW )=276.563 E(ELEC)=-18520.644 | | E(HARM)=239.041 E(CDIH)=0.276 E(NOE )=0.532 E(SANI)=6.958 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-15242.839 grad(E)=3.942 E(BOND)=373.191 E(ANGL)=339.281 | | E(DIHE)=900.442 E(IMPR)=1143.832 E(VDW )=278.429 E(ELEC)=-18529.094 | | E(HARM)=243.077 E(CDIH)=0.342 E(NOE )=0.554 E(SANI)=7.106 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0004 ----------------------- | Etotal =-15310.657 grad(E)=2.888 E(BOND)=352.888 E(ANGL)=308.925 | | E(DIHE)=899.534 E(IMPR)=1153.996 E(VDW )=285.647 E(ELEC)=-18576.801 | | E(HARM)=256.828 E(CDIH)=0.499 E(NOE )=0.631 E(SANI)=7.196 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-15312.727 grad(E)=3.392 E(BOND)=356.465 E(ANGL)=305.775 | | E(DIHE)=899.379 E(IMPR)=1156.303 E(VDW )=287.634 E(ELEC)=-18586.753 | | E(HARM)=260.013 E(CDIH)=0.561 E(NOE )=0.652 E(SANI)=7.244 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-15362.129 grad(E)=3.161 E(BOND)=350.641 E(ANGL)=289.468 | | E(DIHE)=896.201 E(IMPR)=1159.151 E(VDW )=297.039 E(ELEC)=-18631.435 | | E(HARM)=268.257 E(CDIH)=0.363 E(NOE )=0.686 E(SANI)=7.500 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15362.244 grad(E)=3.010 E(BOND)=349.242 E(ANGL)=289.654 | | E(DIHE)=896.342 E(IMPR)=1158.998 E(VDW )=296.524 E(ELEC)=-18629.370 | | E(HARM)=267.827 E(CDIH)=0.368 E(NOE )=0.684 E(SANI)=7.486 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-15409.872 grad(E)=2.433 E(BOND)=337.140 E(ANGL)=269.783 | | E(DIHE)=893.883 E(IMPR)=1155.125 E(VDW )=305.343 E(ELEC)=-18647.878 | | E(HARM)=268.391 E(CDIH)=0.143 E(NOE )=0.617 E(SANI)=7.581 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-15412.221 grad(E)=3.003 E(BOND)=340.856 E(ANGL)=267.047 | | E(DIHE)=893.237 E(IMPR)=1154.193 E(VDW )=308.251 E(ELEC)=-18652.975 | | E(HARM)=268.820 E(CDIH)=0.134 E(NOE )=0.602 E(SANI)=7.615 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-15462.557 grad(E)=3.165 E(BOND)=362.319 E(ANGL)=264.823 | | E(DIHE)=889.242 E(IMPR)=1148.221 E(VDW )=318.728 E(ELEC)=-18741.541 | | E(HARM)=286.614 E(CDIH)=0.232 E(NOE )=0.593 E(SANI)=8.212 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15462.651 grad(E)=3.300 E(BOND)=364.774 E(ANGL)=265.224 | | E(DIHE)=889.068 E(IMPR)=1148.000 E(VDW )=319.278 E(ELEC)=-18745.564 | | E(HARM)=287.489 E(CDIH)=0.243 E(NOE )=0.594 E(SANI)=8.243 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-15512.191 grad(E)=3.682 E(BOND)=388.103 E(ANGL)=270.304 | | E(DIHE)=882.616 E(IMPR)=1141.787 E(VDW )=326.938 E(ELEC)=-18849.091 | | E(HARM)=317.521 E(CDIH)=0.216 E(NOE )=0.693 E(SANI)=8.720 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15512.204 grad(E)=3.625 E(BOND)=387.273 E(ANGL)=269.958 | | E(DIHE)=882.715 E(IMPR)=1141.868 E(VDW )=326.788 E(ELEC)=-18847.428 | | E(HARM)=317.009 E(CDIH)=0.215 E(NOE )=0.691 E(SANI)=8.707 | ------------------------------------------------------------------------------- NBONDS: found 603514 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-15556.091 grad(E)=3.658 E(BOND)=400.596 E(ANGL)=280.334 | | E(DIHE)=876.224 E(IMPR)=1135.932 E(VDW )=332.818 E(ELEC)=-18941.738 | | E(HARM)=348.847 E(CDIH)=0.306 E(NOE )=0.836 E(SANI)=9.755 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-15556.661 grad(E)=3.267 E(BOND)=396.599 E(ANGL)=277.305 | | E(DIHE)=876.853 E(IMPR)=1136.481 E(VDW )=332.058 E(ELEC)=-18932.106 | | E(HARM)=345.435 E(CDIH)=0.291 E(NOE )=0.818 E(SANI)=9.605 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-15595.300 grad(E)=2.746 E(BOND)=399.541 E(ANGL)=295.870 | | E(DIHE)=872.148 E(IMPR)=1132.612 E(VDW )=335.100 E(ELEC)=-19017.611 | | E(HARM)=375.691 E(CDIH)=0.333 E(NOE )=1.019 E(SANI)=9.998 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-15595.595 grad(E)=2.981 E(BOND)=401.936 E(ANGL)=298.663 | | E(DIHE)=871.715 E(IMPR)=1132.259 E(VDW )=335.495 E(ELEC)=-19025.806 | | E(HARM)=378.703 E(CDIH)=0.342 E(NOE )=1.040 E(SANI)=10.059 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (refy=y) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (refz=z) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17607 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15974.298 grad(E)=3.029 E(BOND)=401.936 E(ANGL)=298.663 | | E(DIHE)=871.715 E(IMPR)=1132.259 E(VDW )=335.495 E(ELEC)=-19025.806 | | E(HARM)=0.000 E(CDIH)=0.342 E(NOE )=1.040 E(SANI)=10.059 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15983.195 grad(E)=2.419 E(BOND)=394.086 E(ANGL)=297.208 | | E(DIHE)=871.648 E(IMPR)=1132.177 E(VDW )=335.204 E(ELEC)=-19024.936 | | E(HARM)=0.004 E(CDIH)=0.304 E(NOE )=1.036 E(SANI)=10.075 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-15996.981 grad(E)=2.392 E(BOND)=378.822 E(ANGL)=296.870 | | E(DIHE)=871.423 E(IMPR)=1131.963 E(VDW )=334.253 E(ELEC)=-19021.861 | | E(HARM)=0.090 E(CDIH)=0.211 E(NOE )=1.021 E(SANI)=10.227 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16017.938 grad(E)=1.826 E(BOND)=361.725 E(ANGL)=296.523 | | E(DIHE)=870.821 E(IMPR)=1132.212 E(VDW )=331.429 E(ELEC)=-19022.090 | | E(HARM)=0.231 E(CDIH)=0.156 E(NOE )=0.966 E(SANI)=10.091 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-16024.232 grad(E)=2.733 E(BOND)=353.841 E(ANGL)=300.546 | | E(DIHE)=870.297 E(IMPR)=1132.788 E(VDW )=328.993 E(ELEC)=-19022.304 | | E(HARM)=0.485 E(CDIH)=0.127 E(NOE )=0.921 E(SANI)=10.075 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-16052.330 grad(E)=2.595 E(BOND)=336.777 E(ANGL)=307.978 | | E(DIHE)=868.634 E(IMPR)=1135.906 E(VDW )=321.750 E(ELEC)=-19035.935 | | E(HARM)=1.461 E(CDIH)=0.166 E(NOE )=0.785 E(SANI)=10.149 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-16052.358 grad(E)=2.678 E(BOND)=336.676 E(ANGL)=308.579 | | E(DIHE)=868.583 E(IMPR)=1136.041 E(VDW )=321.532 E(ELEC)=-19036.381 | | E(HARM)=1.505 E(CDIH)=0.169 E(NOE )=0.781 E(SANI)=10.157 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-16085.248 grad(E)=2.092 E(BOND)=327.067 E(ANGL)=319.572 | | E(DIHE)=866.653 E(IMPR)=1140.296 E(VDW )=314.719 E(ELEC)=-19067.762 | | E(HARM)=3.330 E(CDIH)=0.139 E(NOE )=0.644 E(SANI)=10.094 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-16086.891 grad(E)=2.572 E(BOND)=329.262 E(ANGL)=324.540 | | E(DIHE)=866.145 E(IMPR)=1141.722 E(VDW )=313.082 E(ELEC)=-19076.515 | | E(HARM)=4.011 E(CDIH)=0.145 E(NOE )=0.616 E(SANI)=10.101 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-16123.492 grad(E)=2.351 E(BOND)=340.597 E(ANGL)=343.073 | | E(DIHE)=863.962 E(IMPR)=1145.549 E(VDW )=308.805 E(ELEC)=-19144.035 | | E(HARM)=7.801 E(CDIH)=0.142 E(NOE )=0.482 E(SANI)=10.133 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16124.320 grad(E)=2.723 E(BOND)=346.245 E(ANGL)=347.717 | | E(DIHE)=863.595 E(IMPR)=1146.276 E(VDW )=308.294 E(ELEC)=-19155.830 | | E(HARM)=8.628 E(CDIH)=0.148 E(NOE )=0.466 E(SANI)=10.140 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-16161.477 grad(E)=2.560 E(BOND)=377.392 E(ANGL)=364.337 | | E(DIHE)=861.204 E(IMPR)=1147.884 E(VDW )=310.925 E(ELEC)=-19249.280 | | E(HARM)=15.392 E(CDIH)=0.094 E(NOE )=0.376 E(SANI)=10.200 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-16161.480 grad(E)=2.536 E(BOND)=376.860 E(ANGL)=364.098 | | E(DIHE)=861.226 E(IMPR)=1147.865 E(VDW )=310.886 E(ELEC)=-19248.402 | | E(HARM)=15.317 E(CDIH)=0.094 E(NOE )=0.377 E(SANI)=10.199 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-16198.491 grad(E)=2.158 E(BOND)=400.303 E(ANGL)=371.830 | | E(DIHE)=858.206 E(IMPR)=1146.057 E(VDW )=315.743 E(ELEC)=-19324.129 | | E(HARM)=22.881 E(CDIH)=0.061 E(NOE )=0.319 E(SANI)=10.239 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-16199.358 grad(E)=2.499 E(BOND)=408.602 E(ANGL)=374.202 | | E(DIHE)=857.683 E(IMPR)=1145.935 E(VDW )=316.804 E(ELEC)=-19337.658 | | E(HARM)=24.450 E(CDIH)=0.065 E(NOE )=0.311 E(SANI)=10.249 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-16225.705 grad(E)=3.547 E(BOND)=424.327 E(ANGL)=388.897 | | E(DIHE)=854.779 E(IMPR)=1144.765 E(VDW )=326.864 E(ELEC)=-19411.716 | | E(HARM)=35.724 E(CDIH)=0.073 E(NOE )=0.304 E(SANI)=10.277 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-16228.022 grad(E)=2.705 E(BOND)=415.042 E(ANGL)=384.049 | | E(DIHE)=855.393 E(IMPR)=1144.732 E(VDW )=324.463 E(ELEC)=-19395.277 | | E(HARM)=32.962 E(CDIH)=0.059 E(NOE )=0.296 E(SANI)=10.258 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-16265.291 grad(E)=2.443 E(BOND)=401.629 E(ANGL)=383.990 | | E(DIHE)=853.324 E(IMPR)=1143.811 E(VDW )=336.005 E(ELEC)=-19437.733 | | E(HARM)=42.896 E(CDIH)=0.106 E(NOE )=0.410 E(SANI)=10.271 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-16268.998 grad(E)=3.291 E(BOND)=402.514 E(ANGL)=388.285 | | E(DIHE)=852.509 E(IMPR)=1143.813 E(VDW )=341.301 E(ELEC)=-19456.161 | | E(HARM)=47.761 E(CDIH)=0.145 E(NOE )=0.495 E(SANI)=10.341 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-16307.463 grad(E)=3.462 E(BOND)=384.736 E(ANGL)=394.533 | | E(DIHE)=849.380 E(IMPR)=1142.314 E(VDW )=360.549 E(ELEC)=-19516.346 | | E(HARM)=65.792 E(CDIH)=0.267 E(NOE )=0.924 E(SANI)=10.389 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-16307.606 grad(E)=3.260 E(BOND)=384.524 E(ANGL)=393.256 | | E(DIHE)=849.548 E(IMPR)=1142.376 E(VDW )=359.391 E(ELEC)=-19512.870 | | E(HARM)=64.654 E(CDIH)=0.256 E(NOE )=0.892 E(SANI)=10.367 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-16352.091 grad(E)=2.807 E(BOND)=368.507 E(ANGL)=395.214 | | E(DIHE)=846.477 E(IMPR)=1139.161 E(VDW )=378.165 E(ELEC)=-19575.298 | | E(HARM)=83.668 E(CDIH)=0.393 E(NOE )=1.200 E(SANI)=10.422 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-16353.496 grad(E)=3.329 E(BOND)=370.303 E(ANGL)=397.787 | | E(DIHE)=845.851 E(IMPR)=1138.526 E(VDW )=382.390 E(ELEC)=-19588.671 | | E(HARM)=88.130 E(CDIH)=0.438 E(NOE )=1.278 E(SANI)=10.471 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-16412.668 grad(E)=2.820 E(BOND)=359.684 E(ANGL)=384.617 | | E(DIHE)=842.443 E(IMPR)=1134.218 E(VDW )=409.113 E(ELEC)=-19670.078 | | E(HARM)=115.249 E(CDIH)=0.293 E(NOE )=1.186 E(SANI)=10.608 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16417.949 grad(E)=3.711 E(BOND)=368.089 E(ANGL)=382.703 | | E(DIHE)=841.138 E(IMPR)=1133.028 E(VDW )=420.730 E(ELEC)=-19703.307 | | E(HARM)=127.561 E(CDIH)=0.257 E(NOE )=1.165 E(SANI)=10.687 | ------------------------------------------------------------------------------- NBONDS: found 604367 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-16487.029 grad(E)=2.990 E(BOND)=374.036 E(ANGL)=358.649 | | E(DIHE)=835.821 E(IMPR)=1132.686 E(VDW )=462.629 E(ELEC)=-19837.654 | | E(HARM)=174.930 E(CDIH)=0.077 E(NOE )=0.759 E(SANI)=11.039 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-16487.386 grad(E)=3.197 E(BOND)=377.741 E(ANGL)=357.703 | | E(DIHE)=835.434 E(IMPR)=1132.896 E(VDW )=466.132 E(ELEC)=-19848.177 | | E(HARM)=179.004 E(CDIH)=0.074 E(NOE )=0.737 E(SANI)=11.070 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-16522.981 grad(E)=3.357 E(BOND)=406.989 E(ANGL)=339.653 | | E(DIHE)=831.032 E(IMPR)=1136.872 E(VDW )=493.144 E(ELEC)=-19962.224 | | E(HARM)=219.421 E(CDIH)=0.149 E(NOE )=0.533 E(SANI)=11.449 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-16526.218 grad(E)=2.560 E(BOND)=392.420 E(ANGL)=341.437 | | E(DIHE)=831.977 E(IMPR)=1135.839 E(VDW )=486.744 E(ELEC)=-19936.541 | | E(HARM)=209.877 E(CDIH)=0.116 E(NOE )=0.566 E(SANI)=11.348 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-16553.385 grad(E)=2.218 E(BOND)=404.433 E(ANGL)=327.410 | | E(DIHE)=830.101 E(IMPR)=1137.306 E(VDW )=494.794 E(ELEC)=-19987.142 | | E(HARM)=227.596 E(CDIH)=0.128 E(NOE )=0.458 E(SANI)=11.532 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-16553.776 grad(E)=2.465 E(BOND)=408.324 E(ANGL)=326.332 | | E(DIHE)=829.857 E(IMPR)=1137.527 E(VDW )=495.955 E(ELEC)=-19994.005 | | E(HARM)=230.086 E(CDIH)=0.135 E(NOE )=0.448 E(SANI)=11.566 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-16572.076 grad(E)=2.914 E(BOND)=428.823 E(ANGL)=311.762 | | E(DIHE)=827.553 E(IMPR)=1139.539 E(VDW )=500.029 E(ELEC)=-20038.158 | | E(HARM)=245.932 E(CDIH)=0.163 E(NOE )=0.379 E(SANI)=11.902 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-16573.063 grad(E)=2.405 E(BOND)=422.386 E(ANGL)=313.078 | | E(DIHE)=827.969 E(IMPR)=1139.049 E(VDW )=499.191 E(ELEC)=-20030.001 | | E(HARM)=242.913 E(CDIH)=0.153 E(NOE )=0.387 E(SANI)=11.813 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-16597.802 grad(E)=2.103 E(BOND)=414.568 E(ANGL)=303.483 | | E(DIHE)=826.145 E(IMPR)=1142.196 E(VDW )=500.698 E(ELEC)=-20050.819 | | E(HARM)=253.368 E(CDIH)=0.172 E(NOE )=0.392 E(SANI)=11.993 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16599.946 grad(E)=2.690 E(BOND)=415.756 E(ANGL)=302.112 | | E(DIHE)=825.451 E(IMPR)=1143.857 E(VDW )=501.519 E(ELEC)=-20059.007 | | E(HARM)=257.687 E(CDIH)=0.187 E(NOE )=0.400 E(SANI)=12.093 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-16628.517 grad(E)=2.149 E(BOND)=391.537 E(ANGL)=294.846 | | E(DIHE)=823.614 E(IMPR)=1152.386 E(VDW )=504.828 E(ELEC)=-20080.360 | | E(HARM)=271.464 E(CDIH)=0.166 E(NOE )=0.546 E(SANI)=12.456 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-16628.622 grad(E)=2.249 E(BOND)=391.001 E(ANGL)=294.840 | | E(DIHE)=823.502 E(IMPR)=1153.034 E(VDW )=505.114 E(ELEC)=-20081.732 | | E(HARM)=272.407 E(CDIH)=0.169 E(NOE )=0.559 E(SANI)=12.484 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-16646.637 grad(E)=2.771 E(BOND)=372.377 E(ANGL)=292.174 | | E(DIHE)=822.002 E(IMPR)=1157.741 E(VDW )=504.964 E(ELEC)=-20091.120 | | E(HARM)=281.504 E(CDIH)=0.188 E(NOE )=0.738 E(SANI)=12.796 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-16647.548 grad(E)=2.236 E(BOND)=372.696 E(ANGL)=291.725 | | E(DIHE)=822.265 E(IMPR)=1156.877 E(VDW )=504.906 E(ELEC)=-20089.430 | | E(HARM)=279.804 E(CDIH)=0.182 E(NOE )=0.701 E(SANI)=12.726 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-16668.136 grad(E)=2.189 E(BOND)=365.489 E(ANGL)=294.002 | | E(DIHE)=820.014 E(IMPR)=1159.737 E(VDW )=499.344 E(ELEC)=-20108.436 | | E(HARM)=287.788 E(CDIH)=0.158 E(NOE )=0.822 E(SANI)=12.946 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (refy=y) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (refz=z) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> CNSsolve> do (mass = 100) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (fbeta = 0) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5869 atoms have been selected out of 5869 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 = $kharm) (not name h* ) SELRPN: 2325 atoms have been selected out of 5869 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18244 0.70709 2.02407 velocity [A/ps] : 0.00466 0.00713 -0.01594 ang. mom. [amu A/ps] : -37218.37005-123073.04150 208857.81347 kin. ener. [Kcal/mol] : 0.22897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18244 0.70709 2.02407 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)=-15216.236 E(kin)=1739.689 temperature=99.444 | | Etotal =-16955.924 grad(E)=2.260 E(BOND)=365.489 E(ANGL)=294.002 | | E(DIHE)=820.014 E(IMPR)=1159.737 E(VDW )=499.344 E(ELEC)=-20108.436 | | E(HARM)=0.000 E(CDIH)=0.158 E(NOE )=0.822 E(SANI)=12.946 | ------------------------------------------------------------------------------- NBONDS: found 604941 intra-atom interactions NBONDS: found 605286 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13899.178 E(kin)=1626.616 temperature=92.980 | | Etotal =-15525.795 grad(E)=14.756 E(BOND)=688.895 E(ANGL)=704.600 | | E(DIHE)=799.847 E(IMPR)=1183.282 E(VDW )=488.655 E(ELEC)=-19987.089 | | E(HARM)=575.974 E(CDIH)=0.319 E(NOE )=1.157 E(SANI)=18.565 | ------------------------------------------------------------------------------- NBONDS: found 605442 intra-atom interactions NBONDS: found 605576 intra-atom interactions NBONDS: found 605499 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-13930.837 E(kin)=1803.823 temperature=103.110 | | Etotal =-15734.660 grad(E)=14.447 E(BOND)=736.305 E(ANGL)=676.000 | | E(DIHE)=777.559 E(IMPR)=1170.125 E(VDW )=569.416 E(ELEC)=-20211.039 | | E(HARM)=530.420 E(CDIH)=0.248 E(NOE )=1.898 E(SANI)=14.408 | ------------------------------------------------------------------------------- NBONDS: found 605573 intra-atom interactions NBONDS: found 605439 intra-atom interactions NBONDS: found 605211 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-14028.508 E(kin)=1892.448 temperature=108.176 | | Etotal =-15920.956 grad(E)=12.105 E(BOND)=680.877 E(ANGL)=572.471 | | E(DIHE)=790.672 E(IMPR)=1157.722 E(VDW )=490.013 E(ELEC)=-20131.882 | | E(HARM)=500.828 E(CDIH)=0.175 E(NOE )=3.583 E(SANI)=14.586 | ------------------------------------------------------------------------------- NBONDS: found 605154 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-13996.512 E(kin)=1738.015 temperature=99.348 | | Etotal =-15734.527 grad(E)=13.875 E(BOND)=776.296 E(ANGL)=638.178 | | E(DIHE)=802.249 E(IMPR)=1169.280 E(VDW )=517.188 E(ELEC)=-20187.440 | | E(HARM)=533.102 E(CDIH)=0.705 E(NOE )=0.736 E(SANI)=15.178 | ------------------------------------------------------------------------------- NBONDS: found 605266 intra-atom interactions NBONDS: found 605383 intra-atom interactions NBONDS: found 605298 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-14005.989 E(kin)=1733.771 temperature=99.105 | | Etotal =-15739.760 grad(E)=13.911 E(BOND)=769.842 E(ANGL)=659.408 | | E(DIHE)=795.271 E(IMPR)=1169.321 E(VDW )=511.413 E(ELEC)=-20200.984 | | E(HARM)=538.091 E(CDIH)=0.640 E(NOE )=2.763 E(SANI)=14.477 | ------------------------------------------------------------------------------- NBONDS: found 605336 intra-atom interactions NBONDS: found 605181 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-14018.064 E(kin)=1819.844 temperature=104.025 | | Etotal =-15837.908 grad(E)=13.496 E(BOND)=668.951 E(ANGL)=636.423 | | E(DIHE)=795.182 E(IMPR)=1167.393 E(VDW )=509.337 E(ELEC)=-20170.131 | | E(HARM)=537.291 E(CDIH)=0.617 E(NOE )=1.225 E(SANI)=15.804 | ------------------------------------------------------------------------------- NBONDS: found 605233 intra-atom interactions NBONDS: found 605338 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-14077.998 E(kin)=1784.942 temperature=102.030 | | Etotal =-15862.940 grad(E)=13.322 E(BOND)=680.330 E(ANGL)=629.133 | | E(DIHE)=795.059 E(IMPR)=1168.454 E(VDW )=548.740 E(ELEC)=-20211.731 | | E(HARM)=510.519 E(CDIH)=0.207 E(NOE )=0.711 E(SANI)=15.639 | ------------------------------------------------------------------------------- NBONDS: found 605328 intra-atom interactions NBONDS: found 605343 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-14083.374 E(kin)=1721.719 temperature=98.416 | | Etotal =-15805.093 grad(E)=13.671 E(BOND)=702.998 E(ANGL)=659.119 | | E(DIHE)=797.500 E(IMPR)=1162.194 E(VDW )=493.831 E(ELEC)=-20193.753 | | E(HARM)=554.356 E(CDIH)=0.828 E(NOE )=1.659 E(SANI)=16.174 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18226 0.70689 2.02283 velocity [A/ps] : -0.00248 -0.00567 0.01614 ang. mom. [amu A/ps] : -71988.02688-108873.84266-123628.83220 kin. ener. [Kcal/mol] : 0.20952 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 $CRITICAL set to 0.984164 (real) CNSsolve> if ($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: 5869 atoms have been selected out of 5869 CNSsolve> do (refy=y) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (refz=z) (all) SELRPN: 5869 atoms have been selected out of 5869 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 = $kharm) (not name h* ) SELRPN: 2325 atoms have been selected out of 5869 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18226 0.70689 2.02283 velocity [A/ps] : -0.00895 -0.02220 0.00561 ang. mom. [amu A/ps] : 226930.61578 37906.06611 96549.56622 kin. ener. [Kcal/mol] : 0.42408 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18226 0.70689 2.02283 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)=-12854.094 E(kin)=3505.354 temperature=200.372 | | Etotal =-16359.449 grad(E)=13.370 E(BOND)=702.998 E(ANGL)=659.119 | | E(DIHE)=797.500 E(IMPR)=1162.194 E(VDW )=493.831 E(ELEC)=-20193.753 | | E(HARM)=0.000 E(CDIH)=0.828 E(NOE )=1.659 E(SANI)=16.174 | ------------------------------------------------------------------------------- NBONDS: found 605278 intra-atom interactions NBONDS: found 605338 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10829.065 E(kin)=3320.909 temperature=189.829 | | Etotal =-14149.973 grad(E)=22.996 E(BOND)=1206.926 E(ANGL)=1142.861 | | E(DIHE)=798.989 E(IMPR)=1181.921 E(VDW )=493.648 E(ELEC)=-20050.494 | | E(HARM)=1054.479 E(CDIH)=0.843 E(NOE )=2.224 E(SANI)=18.631 | ------------------------------------------------------------------------------- NBONDS: found 606029 intra-atom interactions NBONDS: found 606183 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-10669.282 E(kin)=3546.209 temperature=202.707 | | Etotal =-14215.492 grad(E)=22.100 E(BOND)=1273.657 E(ANGL)=1120.379 | | E(DIHE)=786.604 E(IMPR)=1170.494 E(VDW )=599.963 E(ELEC)=-20106.986 | | E(HARM)=919.872 E(CDIH)=0.956 E(NOE )=3.185 E(SANI)=16.385 | ------------------------------------------------------------------------------- NBONDS: found 606266 intra-atom interactions NBONDS: found 606065 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-10706.027 E(kin)=3693.784 temperature=211.143 | | Etotal =-14399.810 grad(E)=20.952 E(BOND)=1224.943 E(ANGL)=999.206 | | E(DIHE)=781.302 E(IMPR)=1169.944 E(VDW )=562.167 E(ELEC)=-20061.314 | | E(HARM)=906.262 E(CDIH)=0.451 E(NOE )=1.710 E(SANI)=15.517 | ------------------------------------------------------------------------------- NBONDS: found 605496 intra-atom interactions NBONDS: found 605288 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-10725.915 E(kin)=3485.116 temperature=199.215 | | Etotal =-14211.031 grad(E)=22.078 E(BOND)=1269.245 E(ANGL)=1095.059 | | E(DIHE)=796.154 E(IMPR)=1185.290 E(VDW )=565.095 E(ELEC)=-20068.873 | | E(HARM)=926.510 E(CDIH)=1.014 E(NOE )=1.498 E(SANI)=17.977 | ------------------------------------------------------------------------------- NBONDS: found 605438 intra-atom interactions NBONDS: found 605521 intra-atom interactions NBONDS: found 605752 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-10746.452 E(kin)=3533.856 temperature=202.001 | | Etotal =-14280.308 grad(E)=22.146 E(BOND)=1270.910 E(ANGL)=1103.750 | | E(DIHE)=795.381 E(IMPR)=1167.185 E(VDW )=560.708 E(ELEC)=-20121.153 | | E(HARM)=921.158 E(CDIH)=0.324 E(NOE )=4.659 E(SANI)=16.771 | ------------------------------------------------------------------------------- NBONDS: found 605672 intra-atom interactions NBONDS: found 605482 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-10739.805 E(kin)=3549.635 temperature=202.903 | | Etotal =-14289.441 grad(E)=21.816 E(BOND)=1165.831 E(ANGL)=1081.141 | | E(DIHE)=779.735 E(IMPR)=1171.160 E(VDW )=526.341 E(ELEC)=-20026.454 | | E(HARM)=991.821 E(CDIH)=1.006 E(NOE )=4.447 E(SANI)=15.532 | ------------------------------------------------------------------------------- NBONDS: found 605709 intra-atom interactions NBONDS: found 605500 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-10754.394 E(kin)=3542.826 temperature=202.514 | | Etotal =-14297.220 grad(E)=21.814 E(BOND)=1199.419 E(ANGL)=1082.941 | | E(DIHE)=778.552 E(IMPR)=1181.916 E(VDW )=556.042 E(ELEC)=-20019.997 | | E(HARM)=902.023 E(CDIH)=0.224 E(NOE )=3.339 E(SANI)=18.322 | ------------------------------------------------------------------------------- NBONDS: found 605333 intra-atom interactions NBONDS: found 605122 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-10786.609 E(kin)=3613.157 temperature=206.534 | | Etotal =-14399.766 grad(E)=21.303 E(BOND)=1199.999 E(ANGL)=998.888 | | E(DIHE)=791.019 E(IMPR)=1187.275 E(VDW )=587.082 E(ELEC)=-20059.105 | | E(HARM)=879.892 E(CDIH)=0.374 E(NOE )=0.638 E(SANI)=14.173 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18111 0.69894 2.02294 velocity [A/ps] : -0.01218 -0.03299 0.00123 ang. mom. [amu A/ps] : 50750.17937 -94014.17265 -95358.76401 kin. ener. [Kcal/mol] : 0.86862 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 $CRITICAL set to 1.03267 (real) CNSsolve> if ($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: 5869 atoms have been selected out of 5869 CNSsolve> do (refy=y) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (refz=z) (all) SELRPN: 5869 atoms have been selected out of 5869 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 = $kharm) (not name h* ) SELRPN: 2325 atoms have been selected out of 5869 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18111 0.69894 2.02294 velocity [A/ps] : -0.01227 0.02054 0.03816 ang. mom. [amu A/ps] : 11795.50619 70909.73305-163643.84562 kin. ener. [Kcal/mol] : 1.42311 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18111 0.69894 2.02294 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)=-9950.556 E(kin)=5329.102 temperature=304.620 | | Etotal =-15279.658 grad(E)=20.885 E(BOND)=1199.999 E(ANGL)=998.888 | | E(DIHE)=791.019 E(IMPR)=1187.275 E(VDW )=587.082 E(ELEC)=-20059.105 | | E(HARM)=0.000 E(CDIH)=0.374 E(NOE )=0.638 E(SANI)=14.173 | ------------------------------------------------------------------------------- NBONDS: found 605235 intra-atom interactions NBONDS: found 605551 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7441.049 E(kin)=5071.941 temperature=289.921 | | Etotal =-12512.990 grad(E)=29.104 E(BOND)=1746.536 E(ANGL)=1596.129 | | E(DIHE)=785.818 E(IMPR)=1223.400 E(VDW )=559.079 E(ELEC)=-19876.620 | | E(HARM)=1431.463 E(CDIH)=1.256 E(NOE )=1.425 E(SANI)=18.524 | ------------------------------------------------------------------------------- NBONDS: found 605787 intra-atom interactions NBONDS: found 606203 intra-atom interactions NBONDS: found 606144 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-7263.524 E(kin)=5367.179 temperature=306.797 | | Etotal =-12630.703 grad(E)=28.149 E(BOND)=1924.321 E(ANGL)=1485.200 | | E(DIHE)=784.151 E(IMPR)=1190.602 E(VDW )=611.203 E(ELEC)=-19935.462 | | E(HARM)=1283.610 E(CDIH)=4.227 E(NOE )=4.650 E(SANI)=16.795 | ------------------------------------------------------------------------------- NBONDS: found 606223 intra-atom interactions NBONDS: found 606007 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-7281.539 E(kin)=5384.028 temperature=307.760 | | Etotal =-12665.568 grad(E)=27.988 E(BOND)=1827.490 E(ANGL)=1481.200 | | E(DIHE)=805.094 E(IMPR)=1182.661 E(VDW )=610.247 E(ELEC)=-19867.849 | | E(HARM)=1269.902 E(CDIH)=1.840 E(NOE )=7.364 E(SANI)=16.483 | ------------------------------------------------------------------------------- NBONDS: found 605995 intra-atom interactions NBONDS: found 605846 intra-atom interactions NBONDS: found 605802 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-7244.618 E(kin)=5299.349 temperature=302.920 | | Etotal =-12543.967 grad(E)=28.695 E(BOND)=1849.572 E(ANGL)=1531.222 | | E(DIHE)=798.762 E(IMPR)=1193.710 E(VDW )=673.791 E(ELEC)=-19884.199 | | E(HARM)=1271.060 E(CDIH)=1.686 E(NOE )=2.886 E(SANI)=17.543 | ------------------------------------------------------------------------------- NBONDS: found 605983 intra-atom interactions NBONDS: found 605885 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-7257.285 E(kin)=5255.910 temperature=300.437 | | Etotal =-12513.195 grad(E)=28.794 E(BOND)=1869.201 E(ANGL)=1523.116 | | E(DIHE)=782.624 E(IMPR)=1185.599 E(VDW )=653.596 E(ELEC)=-19836.866 | | E(HARM)=1287.158 E(CDIH)=1.862 E(NOE )=2.881 E(SANI)=17.633 | ------------------------------------------------------------------------------- NBONDS: found 605956 intra-atom interactions NBONDS: found 605823 intra-atom interactions NBONDS: found 605903 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-7347.513 E(kin)=5294.969 temperature=302.669 | | Etotal =-12642.481 grad(E)=28.241 E(BOND)=1753.965 E(ANGL)=1483.514 | | E(DIHE)=793.413 E(IMPR)=1190.112 E(VDW )=670.156 E(ELEC)=-19847.962 | | E(HARM)=1289.939 E(CDIH)=0.687 E(NOE )=3.965 E(SANI)=19.730 | ------------------------------------------------------------------------------- NBONDS: found 605951 intra-atom interactions NBONDS: found 606003 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-7272.502 E(kin)=5292.665 temperature=302.538 | | Etotal =-12565.167 grad(E)=28.864 E(BOND)=1822.723 E(ANGL)=1532.824 | | E(DIHE)=802.033 E(IMPR)=1182.249 E(VDW )=644.262 E(ELEC)=-19899.635 | | E(HARM)=1324.116 E(CDIH)=0.951 E(NOE )=6.039 E(SANI)=19.272 | ------------------------------------------------------------------------------- NBONDS: found 605998 intra-atom interactions NBONDS: found 606085 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-7328.066 E(kin)=5343.628 temperature=305.451 | | Etotal =-12671.694 grad(E)=27.775 E(BOND)=1822.872 E(ANGL)=1434.057 | | E(DIHE)=800.681 E(IMPR)=1190.706 E(VDW )=639.419 E(ELEC)=-19813.634 | | E(HARM)=1235.112 E(CDIH)=2.871 E(NOE )=1.276 E(SANI)=14.946 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18376 0.69978 2.02003 velocity [A/ps] : 0.01006 -0.00893 -0.01617 ang. mom. [amu A/ps] : -33995.14842-369959.46387 -51847.25720 kin. ener. [Kcal/mol] : 0.31026 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 $CRITICAL set to 1.01817 (real) CNSsolve> if ($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: 5869 atoms have been selected out of 5869 CNSsolve> do (refy=y) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (refz=z) (all) SELRPN: 5869 atoms have been selected out of 5869 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 = $kharm) (not name h* ) SELRPN: 2325 atoms have been selected out of 5869 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18376 0.69978 2.02003 velocity [A/ps] : 0.01253 -0.03634 0.00460 ang. mom. [amu A/ps] :-156075.14209-133490.76029-211229.02182 kin. ener. [Kcal/mol] : 1.05127 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18376 0.69978 2.02003 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)=-6956.222 E(kin)=6950.584 temperature=397.307 | | Etotal =-13906.806 grad(E)=27.329 E(BOND)=1822.872 E(ANGL)=1434.057 | | E(DIHE)=800.681 E(IMPR)=1190.706 E(VDW )=639.419 E(ELEC)=-19813.634 | | E(HARM)=0.000 E(CDIH)=2.871 E(NOE )=1.276 E(SANI)=14.946 | ------------------------------------------------------------------------------- NBONDS: found 605699 intra-atom interactions NBONDS: found 605917 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-4041.930 E(kin)=6751.703 temperature=385.939 | | Etotal =-10793.632 grad(E)=34.249 E(BOND)=2245.777 E(ANGL)=2017.689 | | E(DIHE)=806.148 E(IMPR)=1206.228 E(VDW )=579.230 E(ELEC)=-19503.476 | | E(HARM)=1833.174 E(CDIH)=0.527 E(NOE )=1.508 E(SANI)=19.563 | ------------------------------------------------------------------------------- NBONDS: found 606582 intra-atom interactions NBONDS: found 607329 intra-atom interactions NBONDS: found 607647 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-3850.244 E(kin)=7124.468 temperature=407.247 | | Etotal =-10974.712 grad(E)=32.707 E(BOND)=2417.418 E(ANGL)=1900.858 | | E(DIHE)=811.429 E(IMPR)=1209.273 E(VDW )=722.458 E(ELEC)=-19616.953 | | E(HARM)=1552.560 E(CDIH)=4.917 E(NOE )=3.357 E(SANI)=19.970 | ------------------------------------------------------------------------------- NBONDS: found 607664 intra-atom interactions NBONDS: found 607504 intra-atom interactions NBONDS: found 606898 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-3803.302 E(kin)=7044.492 temperature=402.675 | | Etotal =-10847.794 grad(E)=33.414 E(BOND)=2454.042 E(ANGL)=1916.564 | | E(DIHE)=804.029 E(IMPR)=1192.090 E(VDW )=699.829 E(ELEC)=-19504.844 | | E(HARM)=1564.089 E(CDIH)=3.746 E(NOE )=5.850 E(SANI)=16.813 | ------------------------------------------------------------------------------- NBONDS: found 606521 intra-atom interactions NBONDS: found 606046 intra-atom interactions NBONDS: found 606074 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-3777.175 E(kin)=7013.188 temperature=400.886 | | Etotal =-10790.364 grad(E)=33.824 E(BOND)=2407.161 E(ANGL)=2061.529 | | E(DIHE)=807.628 E(IMPR)=1209.234 E(VDW )=613.539 E(ELEC)=-19495.226 | | E(HARM)=1582.019 E(CDIH)=2.361 E(NOE )=4.677 E(SANI)=16.714 | ------------------------------------------------------------------------------- NBONDS: found 606043 intra-atom interactions NBONDS: found 606444 intra-atom interactions NBONDS: found 606553 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-3849.691 E(kin)=7128.011 temperature=407.449 | | Etotal =-10977.701 grad(E)=33.160 E(BOND)=2397.847 E(ANGL)=1930.422 | | E(DIHE)=803.874 E(IMPR)=1216.595 E(VDW )=683.624 E(ELEC)=-19669.265 | | E(HARM)=1634.039 E(CDIH)=1.699 E(NOE )=3.182 E(SANI)=20.282 | ------------------------------------------------------------------------------- NBONDS: found 606848 intra-atom interactions NBONDS: found 606769 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-3845.793 E(kin)=6993.021 temperature=399.733 | | Etotal =-10838.814 grad(E)=33.381 E(BOND)=2368.976 E(ANGL)=1963.517 | | E(DIHE)=797.706 E(IMPR)=1215.817 E(VDW )=677.960 E(ELEC)=-19501.686 | | E(HARM)=1613.267 E(CDIH)=2.412 E(NOE )=3.861 E(SANI)=19.357 | ------------------------------------------------------------------------------- NBONDS: found 606933 intra-atom interactions NBONDS: found 606580 intra-atom interactions NBONDS: found 606399 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-3827.575 E(kin)=7028.818 temperature=401.779 | | Etotal =-10856.394 grad(E)=33.818 E(BOND)=2379.070 E(ANGL)=1968.768 | | E(DIHE)=793.405 E(IMPR)=1215.856 E(VDW )=678.672 E(ELEC)=-19534.740 | | E(HARM)=1618.442 E(CDIH)=2.559 E(NOE )=3.786 E(SANI)=17.787 | ------------------------------------------------------------------------------- NBONDS: found 606399 intra-atom interactions NBONDS: found 606406 intra-atom interactions NBONDS: found 606400 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-3844.717 E(kin)=7174.457 temperature=410.104 | | Etotal =-11019.174 grad(E)=32.729 E(BOND)=2356.846 E(ANGL)=1903.512 | | E(DIHE)=798.265 E(IMPR)=1207.100 E(VDW )=712.526 E(ELEC)=-19567.025 | | E(HARM)=1541.840 E(CDIH)=3.703 E(NOE )=4.448 E(SANI)=19.610 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18580 0.70087 2.02488 velocity [A/ps] : 0.00427 -0.01427 -0.01202 ang. mom. [amu A/ps] :-228635.48950 79802.92287 191150.71157 kin. ener. [Kcal/mol] : 0.25693 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 $CRITICAL set to 1.02526 (real) CNSsolve> if ($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: 5869 atoms have been selected out of 5869 CNSsolve> do (refy=y) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (refz=z) (all) SELRPN: 5869 atoms have been selected out of 5869 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 = $kharm) (not name h* ) SELRPN: 2325 atoms have been selected out of 5869 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18580 0.70087 2.02488 velocity [A/ps] : 0.02596 -0.01249 0.01359 ang. mom. [amu A/ps] : 327073.69241 1700.72500 133787.40065 kin. ener. [Kcal/mol] : 0.71145 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18580 0.70087 2.02488 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)=-3775.525 E(kin)=8785.489 temperature=502.193 | | Etotal =-12561.014 grad(E)=32.205 E(BOND)=2356.846 E(ANGL)=1903.512 | | E(DIHE)=798.265 E(IMPR)=1207.100 E(VDW )=712.526 E(ELEC)=-19567.025 | | E(HARM)=0.000 E(CDIH)=3.703 E(NOE )=4.448 E(SANI)=19.610 | ------------------------------------------------------------------------------- NBONDS: found 606410 intra-atom interactions NBONDS: found 606736 intra-atom interactions NBONDS: found 607238 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-410.671 E(kin)=8458.737 temperature=483.516 | | Etotal =-8869.408 grad(E)=38.851 E(BOND)=2711.522 E(ANGL)=2646.626 | | E(DIHE)=795.047 E(IMPR)=1223.648 E(VDW )=577.666 E(ELEC)=-19062.901 | | E(HARM)=2202.798 E(CDIH)=3.459 E(NOE )=6.675 E(SANI)=26.052 | ------------------------------------------------------------------------------- NBONDS: found 607401 intra-atom interactions NBONDS: found 607405 intra-atom interactions NBONDS: found 607535 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-243.541 E(kin)=8976.385 temperature=513.105 | | Etotal =-9219.926 grad(E)=37.362 E(BOND)=3064.818 E(ANGL)=2358.713 | | E(DIHE)=792.820 E(IMPR)=1226.723 E(VDW )=676.241 E(ELEC)=-19252.414 | | E(HARM)=1889.563 E(CDIH)=3.990 E(NOE )=3.434 E(SANI)=16.186 | ------------------------------------------------------------------------------- NBONDS: found 607359 intra-atom interactions NBONDS: found 607067 intra-atom interactions NBONDS: found 606843 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-353.288 E(kin)=8808.961 temperature=503.535 | | Etotal =-9162.249 grad(E)=37.255 E(BOND)=2967.232 E(ANGL)=2355.869 | | E(DIHE)=812.774 E(IMPR)=1213.394 E(VDW )=672.705 E(ELEC)=-19124.257 | | E(HARM)=1911.304 E(CDIH)=1.349 E(NOE )=9.939 E(SANI)=17.442 | ------------------------------------------------------------------------------- NBONDS: found 606560 intra-atom interactions NBONDS: found 606613 intra-atom interactions NBONDS: found 606917 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-219.853 E(kin)=8742.387 temperature=499.730 | | Etotal =-8962.240 grad(E)=38.516 E(BOND)=2966.421 E(ANGL)=2631.672 | | E(DIHE)=819.308 E(IMPR)=1232.215 E(VDW )=746.745 E(ELEC)=-19268.187 | | E(HARM)=1880.378 E(CDIH)=4.534 E(NOE )=2.969 E(SANI)=21.705 | ------------------------------------------------------------------------------- NBONDS: found 607158 intra-atom interactions NBONDS: found 607338 intra-atom interactions NBONDS: found 607255 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-263.266 E(kin)=8775.316 temperature=501.612 | | Etotal =-9038.581 grad(E)=38.000 E(BOND)=3051.208 E(ANGL)=2502.975 | | E(DIHE)=804.074 E(IMPR)=1231.844 E(VDW )=673.229 E(ELEC)=-19248.804 | | E(HARM)=1917.241 E(CDIH)=4.282 E(NOE )=5.003 E(SANI)=20.366 | ------------------------------------------------------------------------------- NBONDS: found 607295 intra-atom interactions NBONDS: found 607031 intra-atom interactions NBONDS: found 606717 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-267.212 E(kin)=8824.214 temperature=504.407 | | Etotal =-9091.426 grad(E)=37.509 E(BOND)=2985.048 E(ANGL)=2421.089 | | E(DIHE)=805.088 E(IMPR)=1239.290 E(VDW )=629.645 E(ELEC)=-19187.192 | | E(HARM)=1988.107 E(CDIH)=2.699 E(NOE )=3.697 E(SANI)=21.102 | ------------------------------------------------------------------------------- NBONDS: found 606698 intra-atom interactions NBONDS: found 606673 intra-atom interactions NBONDS: found 606608 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-334.629 E(kin)=8692.000 temperature=496.849 | | Etotal =-9026.629 grad(E)=38.621 E(BOND)=2943.227 E(ANGL)=2537.663 | | E(DIHE)=820.340 E(IMPR)=1228.893 E(VDW )=704.487 E(ELEC)=-19278.458 | | E(HARM)=1984.662 E(CDIH)=7.477 E(NOE )=4.403 E(SANI)=20.677 | ------------------------------------------------------------------------------- NBONDS: found 606622 intra-atom interactions NBONDS: found 606875 intra-atom interactions NBONDS: found 607292 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-273.007 E(kin)=8861.980 temperature=506.566 | | Etotal =-9134.987 grad(E)=37.645 E(BOND)=2980.503 E(ANGL)=2422.152 | | E(DIHE)=823.299 E(IMPR)=1234.523 E(VDW )=722.668 E(ELEC)=-19245.137 | | E(HARM)=1894.099 E(CDIH)=8.073 E(NOE )=4.636 E(SANI)=20.197 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 velocity [A/ps] : -0.02922 -0.01216 -0.05738 ang. mom. [amu A/ps] :-119718.44732-100301.62318 138426.68052 kin. ener. [Kcal/mol] : 3.01144 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 $CRITICAL set to 1.01313 (real) CNSsolve> if ($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: 5869 atoms have been selected out of 5869 CNSsolve> do (refy=y) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (refz=z) (all) SELRPN: 5869 atoms have been selected out of 5869 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: $timestepheat CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* ------------------------ refinement at high T: --------------------------- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 IGROup> end CNSsolve> do (harm = 0) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : 0.01934 -0.01489 0.00032 ang. mom. [amu A/ps] : -23212.35765 -49543.52304 -15116.56352 kin. ener. [Kcal/mol] : 0.41792 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 10639 exclusions and 5857 interactions(1-4) NBONDS: found 607405 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-1568.136 E(kin)=8637.651 temperature=493.743 | | Etotal =-10205.787 grad(E)=37.145 E(BOND)=2980.503 E(ANGL)=2422.152 | | E(DIHE)=1646.598 E(IMPR)=1234.523 E(VDW )=722.668 E(ELEC)=-19245.137 | | E(HARM)=0.000 E(CDIH)=8.073 E(NOE )=4.636 E(SANI)=20.197 | ------------------------------------------------------------------------------- NBONDS: found 607383 intra-atom interactions NBONDS: found 607282 intra-atom interactions NBONDS: found 607413 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1357.642 E(kin)=8837.251 temperature=505.152 | | Etotal =-10194.894 grad(E)=37.351 E(BOND)=2787.479 E(ANGL)=2481.459 | | E(DIHE)=1541.992 E(IMPR)=1237.346 E(VDW )=650.805 E(ELEC)=-18937.119 | | E(HARM)=0.000 E(CDIH)=14.081 E(NOE )=7.139 E(SANI)=21.924 | ------------------------------------------------------------------------------- NBONDS: found 607769 intra-atom interactions NBONDS: found 607812 intra-atom interactions NBONDS: found 608539 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-1684.261 E(kin)=8804.568 temperature=503.284 | | Etotal =-10488.830 grad(E)=35.202 E(BOND)=2833.240 E(ANGL)=2358.306 | | E(DIHE)=1512.442 E(IMPR)=1255.189 E(VDW )=461.215 E(ELEC)=-18944.663 | | E(HARM)=0.000 E(CDIH)=7.111 E(NOE )=7.384 E(SANI)=20.947 | ------------------------------------------------------------------------------- NBONDS: found 609249 intra-atom interactions NBONDS: found 609956 intra-atom interactions NBONDS: found 611042 intra-atom interactions NBONDS: found 611955 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-1700.570 E(kin)=8559.801 temperature=489.293 | | Etotal =-10260.371 grad(E)=37.231 E(BOND)=2919.586 E(ANGL)=2624.924 | | E(DIHE)=1525.093 E(IMPR)=1277.603 E(VDW )=504.035 E(ELEC)=-19170.176 | | E(HARM)=0.000 E(CDIH)=10.913 E(NOE )=23.126 E(SANI)=24.525 | ------------------------------------------------------------------------------- NBONDS: found 613124 intra-atom interactions NBONDS: found 614553 intra-atom interactions NBONDS: found 616175 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-1911.306 E(kin)=8880.811 temperature=507.642 | | Etotal =-10792.117 grad(E)=35.771 E(BOND)=2825.634 E(ANGL)=2438.357 | | E(DIHE)=1524.965 E(IMPR)=1273.458 E(VDW )=545.484 E(ELEC)=-19458.026 | | E(HARM)=0.000 E(CDIH)=8.874 E(NOE )=28.774 E(SANI)=20.366 | ------------------------------------------------------------------------------- NBONDS: found 618174 intra-atom interactions NBONDS: found 620226 intra-atom interactions NBONDS: found 622410 intra-atom interactions NBONDS: found 624287 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-2297.745 E(kin)=8786.638 temperature=502.259 | | Etotal =-11084.383 grad(E)=35.540 E(BOND)=2842.246 E(ANGL)=2445.539 | | E(DIHE)=1492.006 E(IMPR)=1257.381 E(VDW )=604.494 E(ELEC)=-19770.684 | | E(HARM)=0.000 E(CDIH)=4.919 E(NOE )=17.371 E(SANI)=22.344 | ------------------------------------------------------------------------------- NBONDS: found 626137 intra-atom interactions NBONDS: found 628167 intra-atom interactions NBONDS: found 630209 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-2567.419 E(kin)=8753.805 temperature=500.382 | | Etotal =-11321.224 grad(E)=35.812 E(BOND)=2800.272 E(ANGL)=2397.126 | | E(DIHE)=1495.527 E(IMPR)=1269.244 E(VDW )=598.995 E(ELEC)=-19934.081 | | E(HARM)=0.000 E(CDIH)=10.555 E(NOE )=21.048 E(SANI)=20.090 | ------------------------------------------------------------------------------- NBONDS: found 631952 intra-atom interactions NBONDS: found 633581 intra-atom interactions NBONDS: found 635693 intra-atom interactions NBONDS: found 638390 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-2640.085 E(kin)=8790.747 temperature=502.494 | | Etotal =-11430.832 grad(E)=35.209 E(BOND)=2662.759 E(ANGL)=2458.666 | | E(DIHE)=1483.737 E(IMPR)=1253.848 E(VDW )=487.063 E(ELEC)=-19832.853 | | E(HARM)=0.000 E(CDIH)=13.121 E(NOE )=22.601 E(SANI)=20.225 | ------------------------------------------------------------------------------- NBONDS: found 641023 intra-atom interactions NBONDS: found 643639 intra-atom interactions NBONDS: found 646301 intra-atom interactions -------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=-2802.138 E(kin)=8799.519 temperature=502.995 | | Etotal =-11601.657 grad(E)=35.013 E(BOND)=2633.342 E(ANGL)=2417.484 | | E(DIHE)=1470.095 E(IMPR)=1267.133 E(VDW )=558.424 E(ELEC)=-20001.900 | | E(HARM)=0.000 E(CDIH)=10.217 E(NOE )=16.147 E(SANI)=27.400 | ------------------------------------------------------------------------------- NBONDS: found 648548 intra-atom interactions NBONDS: found 651090 intra-atom interactions NBONDS: found 653678 intra-atom interactions -------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=-2957.175 E(kin)=8724.869 temperature=498.728 | | Etotal =-11682.044 grad(E)=34.838 E(BOND)=2652.331 E(ANGL)=2429.615 | | E(DIHE)=1488.154 E(IMPR)=1265.712 E(VDW )=600.969 E(ELEC)=-20171.342 | | E(HARM)=0.000 E(CDIH)=13.304 E(NOE )=16.596 E(SANI)=22.617 | ------------------------------------------------------------------------------- NBONDS: found 656290 intra-atom interactions NBONDS: found 659098 intra-atom interactions NBONDS: found 661701 intra-atom interactions -------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=-3122.957 E(kin)=8822.932 temperature=504.334 | | Etotal =-11945.889 grad(E)=34.734 E(BOND)=2653.886 E(ANGL)=2374.125 | | E(DIHE)=1478.435 E(IMPR)=1266.725 E(VDW )=624.469 E(ELEC)=-20396.845 | | E(HARM)=0.000 E(CDIH)=7.145 E(NOE )=19.203 E(SANI)=26.968 | ------------------------------------------------------------------------------- NBONDS: found 664591 intra-atom interactions NBONDS: found 667450 intra-atom interactions NBONDS: found 670091 intra-atom interactions -------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=-3176.946 E(kin)=8775.412 temperature=501.617 | | Etotal =-11952.358 grad(E)=34.618 E(BOND)=2698.678 E(ANGL)=2336.945 | | E(DIHE)=1491.058 E(IMPR)=1296.808 E(VDW )=539.080 E(ELEC)=-20368.827 | | E(HARM)=0.000 E(CDIH)=1.562 E(NOE )=21.728 E(SANI)=30.610 | ------------------------------------------------------------------------------- NBONDS: found 673265 intra-atom interactions NBONDS: found 676249 intra-atom interactions NBONDS: found 678707 intra-atom interactions NBONDS: found 681392 intra-atom interactions -------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=-3342.578 E(kin)=8825.714 temperature=504.493 | | Etotal =-12168.292 grad(E)=35.033 E(BOND)=2749.927 E(ANGL)=2305.023 | | E(DIHE)=1463.950 E(IMPR)=1299.557 E(VDW )=488.477 E(ELEC)=-20522.160 | | E(HARM)=0.000 E(CDIH)=7.203 E(NOE )=15.739 E(SANI)=23.992 | ------------------------------------------------------------------------------- NBONDS: found 684326 intra-atom interactions NBONDS: found 686986 intra-atom interactions NBONDS: found 689685 intra-atom interactions -------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=-3470.875 E(kin)=8783.699 temperature=502.091 | | Etotal =-12254.574 grad(E)=34.547 E(BOND)=2586.802 E(ANGL)=2330.060 | | E(DIHE)=1462.632 E(IMPR)=1278.897 E(VDW )=516.669 E(ELEC)=-20485.029 | | E(HARM)=0.000 E(CDIH)=7.130 E(NOE )=21.770 E(SANI)=26.495 | ------------------------------------------------------------------------------- NBONDS: found 692283 intra-atom interactions NBONDS: found 695413 intra-atom interactions NBONDS: found 698616 intra-atom interactions -------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=-3496.109 E(kin)=8820.409 temperature=504.189 | | Etotal =-12316.517 grad(E)=34.217 E(BOND)=2535.050 E(ANGL)=2381.877 | | E(DIHE)=1468.635 E(IMPR)=1273.613 E(VDW )=477.193 E(ELEC)=-20487.232 | | E(HARM)=0.000 E(CDIH)=9.215 E(NOE )=6.790 E(SANI)=18.342 | ------------------------------------------------------------------------------- NBONDS: found 701582 intra-atom interactions NBONDS: found 704552 intra-atom interactions NBONDS: found 706979 intra-atom interactions -------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=-3582.260 E(kin)=8716.856 temperature=498.270 | | Etotal =-12299.117 grad(E)=34.752 E(BOND)=2618.182 E(ANGL)=2389.585 | | E(DIHE)=1460.425 E(IMPR)=1268.801 E(VDW )=492.151 E(ELEC)=-20582.981 | | E(HARM)=0.000 E(CDIH)=10.051 E(NOE )=23.336 E(SANI)=21.333 | ------------------------------------------------------------------------------- NBONDS: found 709571 intra-atom interactions NBONDS: found 712082 intra-atom interactions NBONDS: found 714878 intra-atom interactions NBONDS: found 717502 intra-atom interactions -------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=-3644.379 E(kin)=8791.644 temperature=502.545 | | Etotal =-12436.023 grad(E)=34.089 E(BOND)=2512.666 E(ANGL)=2428.764 | | E(DIHE)=1456.026 E(IMPR)=1254.258 E(VDW )=531.012 E(ELEC)=-20657.865 | | E(HARM)=0.000 E(CDIH)=5.568 E(NOE )=13.493 E(SANI)=20.055 | ------------------------------------------------------------------------------- NBONDS: found 719426 intra-atom interactions NBONDS: found 721492 intra-atom interactions NBONDS: found 723874 intra-atom interactions -------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=-3743.714 E(kin)=8704.183 temperature=497.546 | | Etotal =-12447.897 grad(E)=34.449 E(BOND)=2604.951 E(ANGL)=2419.986 | | E(DIHE)=1447.601 E(IMPR)=1266.051 E(VDW )=506.704 E(ELEC)=-20747.056 | | E(HARM)=0.000 E(CDIH)=13.652 E(NOE )=15.173 E(SANI)=25.040 | ------------------------------------------------------------------------------- NBONDS: found 725901 intra-atom interactions NBONDS: found 728067 intra-atom interactions NBONDS: found 730312 intra-atom interactions NBONDS: found 732947 intra-atom interactions -------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=-3722.716 E(kin)=8805.502 temperature=503.337 | | Etotal =-12528.218 grad(E)=34.196 E(BOND)=2590.749 E(ANGL)=2354.408 | | E(DIHE)=1464.959 E(IMPR)=1291.930 E(VDW )=556.658 E(ELEC)=-20823.778 | | E(HARM)=0.000 E(CDIH)=8.609 E(NOE )=8.610 E(SANI)=19.637 | ------------------------------------------------------------------------------- NBONDS: found 735222 intra-atom interactions NBONDS: found 737781 intra-atom interactions NBONDS: found 739583 intra-atom interactions -------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=-3877.034 E(kin)=8720.166 temperature=498.459 | | Etotal =-12597.200 grad(E)=34.612 E(BOND)=2656.553 E(ANGL)=2322.647 | | E(DIHE)=1469.118 E(IMPR)=1285.925 E(VDW )=449.091 E(ELEC)=-20829.516 | | E(HARM)=0.000 E(CDIH)=5.496 E(NOE )=23.673 E(SANI)=19.813 | ------------------------------------------------------------------------------- NBONDS: found 741836 intra-atom interactions NBONDS: found 743610 intra-atom interactions NBONDS: found 745582 intra-atom interactions -------------------- step= 1000 at 4.00000 ps ------------------------ | E(kin)+E(total)=-3884.804 E(kin)=8800.409 temperature=503.046 | | Etotal =-12685.213 grad(E)=34.066 E(BOND)=2567.475 E(ANGL)=2326.439 | | E(DIHE)=1433.356 E(IMPR)=1284.349 E(VDW )=436.060 E(ELEC)=-20784.687 | | E(HARM)=0.000 E(CDIH)=6.340 E(NOE )=20.421 E(SANI)=25.034 | ------------------------------------------------------------------------------- NBONDS: found 747336 intra-atom interactions NBONDS: found 749344 intra-atom interactions NBONDS: found 751196 intra-atom interactions -------------------- step= 1050 at 4.20000 ps ------------------------ | E(kin)+E(total)=-3936.441 E(kin)=8678.848 temperature=496.098 | | Etotal =-12615.289 grad(E)=33.969 E(BOND)=2497.448 E(ANGL)=2365.447 | | E(DIHE)=1470.451 E(IMPR)=1261.964 E(VDW )=450.006 E(ELEC)=-20712.232 | | E(HARM)=0.000 E(CDIH)=7.515 E(NOE )=22.765 E(SANI)=21.347 | ------------------------------------------------------------------------------- NBONDS: found 752594 intra-atom interactions NBONDS: found 753976 intra-atom interactions NBONDS: found 755742 intra-atom interactions NBONDS: found 757248 intra-atom interactions -------------------- step= 1100 at 4.40000 ps ------------------------ | E(kin)+E(total)=-4031.391 E(kin)=8824.253 temperature=504.409 | | Etotal =-12855.643 grad(E)=34.227 E(BOND)=2502.062 E(ANGL)=2284.048 | | E(DIHE)=1461.508 E(IMPR)=1267.733 E(VDW )=361.073 E(ELEC)=-20784.046 | | E(HARM)=0.000 E(CDIH)=9.215 E(NOE )=20.894 E(SANI)=21.870 | ------------------------------------------------------------------------------- NBONDS: found 758650 intra-atom interactions NBONDS: found 760355 intra-atom interactions NBONDS: found 761411 intra-atom interactions -------------------- step= 1150 at 4.60000 ps ------------------------ | E(kin)+E(total)=-3995.984 E(kin)=8745.232 temperature=499.892 | | Etotal =-12741.216 grad(E)=34.173 E(BOND)=2550.113 E(ANGL)=2307.710 | | E(DIHE)=1446.870 E(IMPR)=1291.317 E(VDW )=309.720 E(ELEC)=-20693.335 | | E(HARM)=0.000 E(CDIH)=7.655 E(NOE )=16.368 E(SANI)=22.365 | ------------------------------------------------------------------------------- NBONDS: found 762881 intra-atom interactions NBONDS: found 763899 intra-atom interactions NBONDS: found 765090 intra-atom interactions -------------------- step= 1200 at 4.80000 ps ------------------------ | E(kin)+E(total)=-4008.789 E(kin)=8796.916 temperature=502.847 | | Etotal =-12805.705 grad(E)=33.873 E(BOND)=2613.950 E(ANGL)=2355.427 | | E(DIHE)=1446.756 E(IMPR)=1277.056 E(VDW )=357.810 E(ELEC)=-20905.030 | | E(HARM)=0.000 E(CDIH)=6.896 E(NOE )=18.768 E(SANI)=22.662 | ------------------------------------------------------------------------------- NBONDS: found 765728 intra-atom interactions NBONDS: found 766775 intra-atom interactions NBONDS: found 767684 intra-atom interactions -------------------- step= 1250 at 5.00000 ps ------------------------ | E(kin)+E(total)=-4056.939 E(kin)=8753.957 temperature=500.391 | | Etotal =-12810.896 grad(E)=34.156 E(BOND)=2649.124 E(ANGL)=2337.788 | | E(DIHE)=1447.738 E(IMPR)=1263.401 E(VDW )=387.624 E(ELEC)=-20945.975 | | E(HARM)=0.000 E(CDIH)=12.023 E(NOE )=11.905 E(SANI)=25.476 | ------------------------------------------------------------------------------- NBONDS: found 768710 intra-atom interactions NBONDS: found 769802 intra-atom interactions NBONDS: found 770799 intra-atom interactions -------------------- step= 1300 at 5.20000 ps ------------------------ | E(kin)+E(total)=-4207.588 E(kin)=8786.538 temperature=502.253 | | Etotal =-12994.125 grad(E)=33.930 E(BOND)=2532.148 E(ANGL)=2212.588 | | E(DIHE)=1445.829 E(IMPR)=1243.970 E(VDW )=332.851 E(ELEC)=-20807.065 | | E(HARM)=0.000 E(CDIH)=4.528 E(NOE )=14.498 E(SANI)=26.530 | ------------------------------------------------------------------------------- NBONDS: found 771813 intra-atom interactions NBONDS: found 772552 intra-atom interactions NBONDS: found 773156 intra-atom interactions NBONDS: found 773482 intra-atom interactions -------------------- step= 1350 at 5.40000 ps ------------------------ | E(kin)+E(total)=-4110.677 E(kin)=8746.131 temperature=499.944 | | Etotal =-12856.808 grad(E)=34.244 E(BOND)=2502.690 E(ANGL)=2347.149 | | E(DIHE)=1451.766 E(IMPR)=1253.236 E(VDW )=355.261 E(ELEC)=-20814.929 | | E(HARM)=0.000 E(CDIH)=10.853 E(NOE )=18.492 E(SANI)=18.674 | ------------------------------------------------------------------------------- NBONDS: found 773911 intra-atom interactions NBONDS: found 774167 intra-atom interactions NBONDS: found 773970 intra-atom interactions -------------------- step= 1400 at 5.60000 ps ------------------------ | E(kin)+E(total)=-4034.954 E(kin)=8789.142 temperature=502.402 | | Etotal =-12824.095 grad(E)=34.440 E(BOND)=2564.632 E(ANGL)=2347.046 | | E(DIHE)=1457.881 E(IMPR)=1275.618 E(VDW )=282.646 E(ELEC)=-20794.006 | | E(HARM)=0.000 E(CDIH)=5.030 E(NOE )=15.039 E(SANI)=22.019 | ------------------------------------------------------------------------------- NBONDS: found 774193 intra-atom interactions NBONDS: found 774248 intra-atom interactions NBONDS: found 774123 intra-atom interactions -------------------- step= 1450 at 5.80000 ps ------------------------ | E(kin)+E(total)=-4054.611 E(kin)=8769.953 temperature=501.305 | | Etotal =-12824.563 grad(E)=34.172 E(BOND)=2577.739 E(ANGL)=2339.676 | | E(DIHE)=1455.609 E(IMPR)=1274.723 E(VDW )=376.920 E(ELEC)=-20889.985 | | E(HARM)=0.000 E(CDIH)=5.540 E(NOE )=13.496 E(SANI)=21.719 | ------------------------------------------------------------------------------- NBONDS: found 774122 intra-atom interactions NBONDS: found 774013 intra-atom interactions NBONDS: found 774029 intra-atom interactions -------------------- step= 1500 at 6.00000 ps ------------------------ | E(kin)+E(total)=-4139.664 E(kin)=8792.658 temperature=502.603 | | Etotal =-12932.322 grad(E)=34.188 E(BOND)=2562.734 E(ANGL)=2343.184 | | E(DIHE)=1450.304 E(IMPR)=1259.116 E(VDW )=316.332 E(ELEC)=-20913.403 | | E(HARM)=0.000 E(CDIH)=3.410 E(NOE )=24.188 E(SANI)=21.813 | ------------------------------------------------------------------------------- NBONDS: found 773594 intra-atom interactions NBONDS: found 773335 intra-atom interactions NBONDS: found 773109 intra-atom interactions -------------------- step= 1550 at 6.20000 ps ------------------------ | E(kin)+E(total)=-4080.392 E(kin)=8740.943 temperature=499.647 | | Etotal =-12821.335 grad(E)=34.036 E(BOND)=2552.058 E(ANGL)=2320.382 | | E(DIHE)=1449.779 E(IMPR)=1248.262 E(VDW )=240.322 E(ELEC)=-20684.072 | | E(HARM)=0.000 E(CDIH)=10.300 E(NOE )=20.650 E(SANI)=20.985 | ------------------------------------------------------------------------------- NBONDS: found 772848 intra-atom interactions NBONDS: found 772607 intra-atom interactions NBONDS: found 772224 intra-atom interactions NBONDS: found 771912 intra-atom interactions -------------------- step= 1600 at 6.40000 ps ------------------------ | E(kin)+E(total)=-4040.496 E(kin)=8755.546 temperature=500.482 | | Etotal =-12796.042 grad(E)=34.030 E(BOND)=2572.255 E(ANGL)=2304.491 | | E(DIHE)=1434.982 E(IMPR)=1249.759 E(VDW )=234.466 E(ELEC)=-20647.849 | | E(HARM)=0.000 E(CDIH)=4.939 E(NOE )=28.359 E(SANI)=22.555 | ------------------------------------------------------------------------------- NBONDS: found 771698 intra-atom interactions NBONDS: found 771145 intra-atom interactions NBONDS: found 770773 intra-atom interactions -------------------- step= 1650 at 6.60000 ps ------------------------ | E(kin)+E(total)=-4063.364 E(kin)=8804.569 temperature=503.284 | | Etotal =-12867.933 grad(E)=33.929 E(BOND)=2551.094 E(ANGL)=2383.086 | | E(DIHE)=1423.474 E(IMPR)=1268.941 E(VDW )=198.951 E(ELEC)=-20734.697 | | E(HARM)=0.000 E(CDIH)=4.521 E(NOE )=20.487 E(SANI)=16.209 | ------------------------------------------------------------------------------- NBONDS: found 770660 intra-atom interactions NBONDS: found 770490 intra-atom interactions NBONDS: found 770012 intra-atom interactions -------------------- step= 1700 at 6.80000 ps ------------------------ | E(kin)+E(total)=-4085.651 E(kin)=8779.292 temperature=501.839 | | Etotal =-12864.943 grad(E)=34.301 E(BOND)=2573.482 E(ANGL)=2364.869 | | E(DIHE)=1434.162 E(IMPR)=1264.699 E(VDW )=198.397 E(ELEC)=-20747.391 | | E(HARM)=0.000 E(CDIH)=8.232 E(NOE )=16.754 E(SANI)=21.853 | ------------------------------------------------------------------------------- NBONDS: found 769987 intra-atom interactions NBONDS: found 769832 intra-atom interactions NBONDS: found 769637 intra-atom interactions -------------------- step= 1750 at 7.00000 ps ------------------------ | E(kin)+E(total)=-3998.264 E(kin)=8715.815 temperature=498.211 | | Etotal =-12714.079 grad(E)=33.925 E(BOND)=2536.704 E(ANGL)=2347.374 | | E(DIHE)=1431.004 E(IMPR)=1285.656 E(VDW )=248.473 E(ELEC)=-20612.757 | | E(HARM)=0.000 E(CDIH)=5.044 E(NOE )=23.223 E(SANI)=21.199 | ------------------------------------------------------------------------------- NBONDS: found 769498 intra-atom interactions NBONDS: found 769423 intra-atom interactions NBONDS: found 769294 intra-atom interactions -------------------- step= 1800 at 7.20000 ps ------------------------ | E(kin)+E(total)=-4053.396 E(kin)=8698.608 temperature=497.227 | | Etotal =-12752.004 grad(E)=34.378 E(BOND)=2581.641 E(ANGL)=2307.182 | | E(DIHE)=1421.151 E(IMPR)=1281.427 E(VDW )=140.746 E(ELEC)=-20545.769 | | E(HARM)=0.000 E(CDIH)=13.517 E(NOE )=23.639 E(SANI)=24.462 | ------------------------------------------------------------------------------- NBONDS: found 769463 intra-atom interactions NBONDS: found 769306 intra-atom interactions NBONDS: found 769114 intra-atom interactions -------------------- step= 1850 at 7.40000 ps ------------------------ | E(kin)+E(total)=-3952.006 E(kin)=8768.871 temperature=501.243 | | Etotal =-12720.877 grad(E)=34.062 E(BOND)=2584.263 E(ANGL)=2307.365 | | E(DIHE)=1414.509 E(IMPR)=1257.433 E(VDW )=169.479 E(ELEC)=-20500.017 | | E(HARM)=0.000 E(CDIH)=5.803 E(NOE )=18.189 E(SANI)=22.099 | ------------------------------------------------------------------------------- NBONDS: found 769026 intra-atom interactions NBONDS: found 768858 intra-atom interactions NBONDS: found 768741 intra-atom interactions NBONDS: found 768832 intra-atom interactions -------------------- step= 1900 at 7.60000 ps ------------------------ | E(kin)+E(total)=-3986.962 E(kin)=8654.915 temperature=494.730 | | Etotal =-12641.877 grad(E)=34.500 E(BOND)=2695.615 E(ANGL)=2395.396 | | E(DIHE)=1435.016 E(IMPR)=1256.340 E(VDW )=304.132 E(ELEC)=-20772.689 | | E(HARM)=0.000 E(CDIH)=7.247 E(NOE )=19.676 E(SANI)=17.391 | ------------------------------------------------------------------------------- NBONDS: found 768732 intra-atom interactions NBONDS: found 768858 intra-atom interactions NBONDS: found 768933 intra-atom interactions -------------------- step= 1950 at 7.80000 ps ------------------------ | E(kin)+E(total)=-4024.226 E(kin)=8758.338 temperature=500.641 | | Etotal =-12782.563 grad(E)=34.192 E(BOND)=2595.928 E(ANGL)=2269.420 | | E(DIHE)=1419.017 E(IMPR)=1258.481 E(VDW )=208.375 E(ELEC)=-20580.549 | | E(HARM)=0.000 E(CDIH)=5.720 E(NOE )=19.048 E(SANI)=21.998 | ------------------------------------------------------------------------------- NBONDS: found 769043 intra-atom interactions NBONDS: found 769344 intra-atom interactions NBONDS: found 769259 intra-atom interactions ----------------- final step= 2000 at 8.00000 ps --------------------- | E(kin)+E(total)=-4025.434 E(kin)=8742.884 temperature=499.758 | | Etotal =-12768.318 grad(E)=34.317 E(BOND)=2492.387 E(ANGL)=2298.375 | | E(DIHE)=1428.156 E(IMPR)=1270.129 E(VDW )=188.048 E(ELEC)=-20484.501 | | E(HARM)=0.000 E(CDIH)=6.077 E(NOE )=8.780 E(SANI)=24.231 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : -0.04115 -0.00493 -0.01527 ang. mom. [amu A/ps] : 468127.55600-240054.88646-204146.57037 kin. ener. [Kcal/mol] : 1.36852 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 10639 exclusions and 5857 interactions(1-4) NBONDS: found 769105 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-2344.868 E(kin)=8734.225 temperature=499.263 | | Etotal =-11079.093 grad(E)=34.859 E(BOND)=2492.387 E(ANGL)=2634.543 | | E(DIHE)=2142.233 E(IMPR)=1905.194 E(VDW )=188.048 E(ELEC)=-20484.501 | | E(HARM)=0.000 E(CDIH)=6.077 E(NOE )=8.780 E(SANI)=28.146 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-2378.654 E(kin)=8904.901 temperature=509.019 | | Etotal =-11283.556 grad(E)=34.467 E(BOND)=2698.801 E(ANGL)=2467.437 | | E(DIHE)=2100.273 E(IMPR)=1838.539 E(VDW )=154.734 E(ELEC)=-20594.631 | | E(HARM)=0.000 E(CDIH)=5.702 E(NOE )=17.831 E(SANI)=27.758 | ------------------------------------------------------------------------------- NBONDS: found 769388 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2478.005 E(kin)=8856.130 temperature=506.231 | | Etotal =-11334.135 grad(E)=35.162 E(BOND)=2546.743 E(ANGL)=2550.405 | | E(DIHE)=2075.532 E(IMPR)=1836.959 E(VDW )=154.961 E(ELEC)=-20551.983 | | E(HARM)=0.000 E(CDIH)=12.387 E(NOE )=17.749 E(SANI)=23.112 | ------------------------------------------------------------------------------- NBONDS: found 769002 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2578.261 E(kin)=8859.557 temperature=506.427 | | Etotal =-11437.817 grad(E)=34.321 E(BOND)=2682.805 E(ANGL)=2360.233 | | E(DIHE)=2062.970 E(IMPR)=1874.794 E(VDW )=174.307 E(ELEC)=-20642.481 | | E(HARM)=0.000 E(CDIH)=9.197 E(NOE )=16.856 E(SANI)=23.502 | ------------------------------------------------------------------------------- NBONDS: found 768709 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2654.841 E(kin)=8911.840 temperature=509.416 | | Etotal =-11566.682 grad(E)=34.187 E(BOND)=2556.032 E(ANGL)=2368.287 | | E(DIHE)=2039.288 E(IMPR)=1824.562 E(VDW )=201.954 E(ELEC)=-20611.336 | | E(HARM)=0.000 E(CDIH)=9.764 E(NOE )=19.114 E(SANI)=25.653 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2676.261 E(kin)=8704.817 temperature=497.582 | | Etotal =-11381.078 grad(E)=34.915 E(BOND)=2651.435 E(ANGL)=2442.729 | | E(DIHE)=2057.870 E(IMPR)=1798.483 E(VDW )=172.791 E(ELEC)=-20559.375 | | E(HARM)=0.000 E(CDIH)=5.726 E(NOE )=20.961 E(SANI)=28.302 | ------------------------------------------------------------------------------- NBONDS: found 768645 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2698.108 E(kin)=8818.887 temperature=504.102 | | Etotal =-11516.995 grad(E)=34.385 E(BOND)=2665.711 E(ANGL)=2261.576 | | E(DIHE)=2039.897 E(IMPR)=1838.474 E(VDW )=206.697 E(ELEC)=-20578.181 | | E(HARM)=0.000 E(CDIH)=4.632 E(NOE )=18.300 E(SANI)=25.900 | ------------------------------------------------------------------------------- NBONDS: found 768465 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2714.526 E(kin)=8667.987 temperature=495.477 | | Etotal =-11382.513 grad(E)=34.567 E(BOND)=2649.593 E(ANGL)=2465.892 | | E(DIHE)=2036.719 E(IMPR)=1843.479 E(VDW )=283.537 E(ELEC)=-20714.931 | | E(HARM)=0.000 E(CDIH)=8.281 E(NOE )=21.131 E(SANI)=23.787 | ------------------------------------------------------------------------------- NBONDS: found 768219 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2693.383 E(kin)=8666.537 temperature=495.394 | | Etotal =-11359.920 grad(E)=34.860 E(BOND)=2731.317 E(ANGL)=2455.834 | | E(DIHE)=2065.318 E(IMPR)=1826.719 E(VDW )=224.984 E(ELEC)=-20713.584 | | E(HARM)=0.000 E(CDIH)=3.936 E(NOE )=18.599 E(SANI)=26.957 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 0.990788 (real) CNSsolve> if ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : -0.02423 -0.01490 0.05103 ang. mom. [amu A/ps] : 375643.39317-436353.42077 200102.02958 kin. ener. [Kcal/mol] : 2.39374 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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)=-1821.956 E(kin)=8256.089 temperature=471.932 | | Etotal =-10078.045 grad(E)=35.424 E(BOND)=2731.317 E(ANGL)=2819.993 | | E(DIHE)=2065.318 E(IMPR)=2740.079 E(VDW )=224.984 E(ELEC)=-20713.584 | | E(HARM)=0.000 E(CDIH)=3.936 E(NOE )=18.599 E(SANI)=31.313 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-2048.637 E(kin)=8698.527 temperature=497.222 | | Etotal =-10747.163 grad(E)=33.964 E(BOND)=2615.775 E(ANGL)=2430.783 | | E(DIHE)=2045.695 E(IMPR)=2654.499 E(VDW )=191.940 E(ELEC)=-20732.837 | | E(HARM)=0.000 E(CDIH)=5.041 E(NOE )=16.361 E(SANI)=25.579 | ------------------------------------------------------------------------------- NBONDS: found 768450 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2235.625 E(kin)=8372.119 temperature=478.564 | | Etotal =-10607.744 grad(E)=35.191 E(BOND)=2593.590 E(ANGL)=2594.303 | | E(DIHE)=2070.919 E(IMPR)=2591.592 E(VDW )=200.586 E(ELEC)=-20703.869 | | E(HARM)=0.000 E(CDIH)=5.435 E(NOE )=11.779 E(SANI)=27.921 | ------------------------------------------------------------------------------- NBONDS: found 768721 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2449.467 E(kin)=8623.096 temperature=492.911 | | Etotal =-11072.563 grad(E)=34.060 E(BOND)=2558.387 E(ANGL)=2237.698 | | E(DIHE)=2049.275 E(IMPR)=2641.512 E(VDW )=189.507 E(ELEC)=-20797.481 | | E(HARM)=0.000 E(CDIH)=4.506 E(NOE )=16.144 E(SANI)=27.889 | ------------------------------------------------------------------------------- NBONDS: found 768873 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2553.065 E(kin)=8412.001 temperature=480.844 | | Etotal =-10965.065 grad(E)=33.689 E(BOND)=2509.009 E(ANGL)=2424.491 | | E(DIHE)=2035.289 E(IMPR)=2654.228 E(VDW )=185.565 E(ELEC)=-20827.964 | | E(HARM)=0.000 E(CDIH)=7.695 E(NOE )=21.887 E(SANI)=24.734 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2630.963 E(kin)=8383.894 temperature=479.238 | | Etotal =-11014.857 grad(E)=34.383 E(BOND)=2559.890 E(ANGL)=2389.650 | | E(DIHE)=2044.376 E(IMPR)=2581.001 E(VDW )=159.456 E(ELEC)=-20801.918 | | E(HARM)=0.000 E(CDIH)=2.217 E(NOE )=24.948 E(SANI)=25.521 | ------------------------------------------------------------------------------- NBONDS: found 769205 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2634.878 E(kin)=8343.033 temperature=476.902 | | Etotal =-10977.911 grad(E)=33.640 E(BOND)=2562.765 E(ANGL)=2375.783 | | E(DIHE)=2043.369 E(IMPR)=2632.873 E(VDW )=181.660 E(ELEC)=-20821.400 | | E(HARM)=0.000 E(CDIH)=8.063 E(NOE )=16.714 E(SANI)=22.263 | ------------------------------------------------------------------------------- NBONDS: found 769127 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2638.863 E(kin)=8349.757 temperature=477.286 | | Etotal =-10988.620 grad(E)=34.245 E(BOND)=2498.803 E(ANGL)=2443.617 | | E(DIHE)=2074.077 E(IMPR)=2644.845 E(VDW )=157.276 E(ELEC)=-20857.095 | | E(HARM)=0.000 E(CDIH)=8.643 E(NOE )=16.138 E(SANI)=25.077 | ------------------------------------------------------------------------------- NBONDS: found 769627 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2670.889 E(kin)=8249.575 temperature=471.560 | | Etotal =-10920.464 grad(E)=34.266 E(BOND)=2609.711 E(ANGL)=2471.583 | | E(DIHE)=2078.349 E(IMPR)=2608.407 E(VDW )=198.393 E(ELEC)=-20928.733 | | E(HARM)=0.000 E(CDIH)=3.823 E(NOE )=10.206 E(SANI)=27.796 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 0.992757 (real) CNSsolve> if ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : 0.00799 0.02346 -0.01764 ang. mom. [amu A/ps] :-318342.75833-182660.35416 450648.91990 kin. ener. [Kcal/mol] : 0.64891 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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)=-1443.757 E(kin)=7791.683 temperature=445.386 | | Etotal =-9235.439 grad(E)=35.008 E(BOND)=2609.711 E(ANGL)=2847.912 | | E(DIHE)=2078.349 E(IMPR)=3912.611 E(VDW )=198.393 E(ELEC)=-20928.733 | | E(HARM)=0.000 E(CDIH)=3.823 E(NOE )=10.206 E(SANI)=32.288 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-1735.369 E(kin)=8259.284 temperature=472.115 | | Etotal =-9994.653 grad(E)=33.184 E(BOND)=2380.677 E(ANGL)=2512.021 | | E(DIHE)=2076.856 E(IMPR)=3740.609 E(VDW )=142.124 E(ELEC)=-20897.248 | | E(HARM)=0.000 E(CDIH)=7.783 E(NOE )=12.534 E(SANI)=29.991 | ------------------------------------------------------------------------------- NBONDS: found 769433 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-1927.851 E(kin)=7952.659 temperature=454.587 | | Etotal =-9880.510 grad(E)=33.952 E(BOND)=2464.435 E(ANGL)=2556.128 | | E(DIHE)=2071.934 E(IMPR)=3742.804 E(VDW )=130.946 E(ELEC)=-20896.818 | | E(HARM)=0.000 E(CDIH)=6.688 E(NOE )=15.430 E(SANI)=27.942 | ------------------------------------------------------------------------------- NBONDS: found 769366 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2100.560 E(kin)=8122.682 temperature=464.306 | | Etotal =-10223.242 grad(E)=33.089 E(BOND)=2411.100 E(ANGL)=2286.068 | | E(DIHE)=2058.551 E(IMPR)=3764.219 E(VDW )=114.784 E(ELEC)=-20912.601 | | E(HARM)=0.000 E(CDIH)=11.814 E(NOE )=8.078 E(SANI)=34.746 | ------------------------------------------------------------------------------- NBONDS: found 769506 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2153.713 E(kin)=7946.782 temperature=454.251 | | Etotal =-10100.495 grad(E)=33.275 E(BOND)=2401.139 E(ANGL)=2456.807 | | E(DIHE)=2033.557 E(IMPR)=3755.605 E(VDW )=138.120 E(ELEC)=-20939.959 | | E(HARM)=0.000 E(CDIH)=7.850 E(NOE )=16.399 E(SANI)=29.988 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2226.306 E(kin)=7917.287 temperature=452.565 | | Etotal =-10143.593 grad(E)=33.239 E(BOND)=2301.045 E(ANGL)=2399.261 | | E(DIHE)=2045.390 E(IMPR)=3773.773 E(VDW )=168.904 E(ELEC)=-20890.506 | | E(HARM)=0.000 E(CDIH)=3.840 E(NOE )=21.237 E(SANI)=33.464 | ------------------------------------------------------------------------------- NBONDS: found 769730 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2236.851 E(kin)=7919.543 temperature=452.694 | | Etotal =-10156.394 grad(E)=33.212 E(BOND)=2394.208 E(ANGL)=2438.705 | | E(DIHE)=2034.316 E(IMPR)=3708.605 E(VDW )=193.107 E(ELEC)=-20973.438 | | E(HARM)=0.000 E(CDIH)=3.895 E(NOE )=20.458 E(SANI)=23.750 | ------------------------------------------------------------------------------- NBONDS: found 769996 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2249.390 E(kin)=7913.533 temperature=452.351 | | Etotal =-10162.923 grad(E)=33.186 E(BOND)=2368.801 E(ANGL)=2402.750 | | E(DIHE)=2034.927 E(IMPR)=3787.755 E(VDW )=258.080 E(ELEC)=-21058.023 | | E(HARM)=0.000 E(CDIH)=3.324 E(NOE )=12.289 E(SANI)=27.174 | ------------------------------------------------------------------------------- NBONDS: found 770065 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2230.118 E(kin)=7841.289 temperature=448.221 | | Etotal =-10071.407 grad(E)=33.648 E(BOND)=2483.887 E(ANGL)=2412.469 | | E(DIHE)=2035.202 E(IMPR)=3751.555 E(VDW )=349.079 E(ELEC)=-21149.387 | | E(HARM)=0.000 E(CDIH)=5.234 E(NOE )=10.131 E(SANI)=30.424 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 0.996047 (real) CNSsolve> if ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : -0.02421 0.01986 -0.03566 ang. mom. [amu A/ps] : 178389.80560-113650.81701 362023.29969 kin. ener. [Kcal/mol] : 1.57956 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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)=-479.198 E(kin)=7341.951 temperature=419.678 | | Etotal =-7821.149 grad(E)=34.511 E(BOND)=2483.887 E(ANGL)=2782.032 | | E(DIHE)=2035.202 E(IMPR)=5627.332 E(VDW )=349.079 E(ELEC)=-21149.387 | | E(HARM)=0.000 E(CDIH)=5.234 E(NOE )=10.131 E(SANI)=35.341 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-729.535 E(kin)=7724.882 temperature=441.567 | | Etotal =-8454.417 grad(E)=32.955 E(BOND)=2428.962 E(ANGL)=2608.793 | | E(DIHE)=2041.744 E(IMPR)=5259.290 E(VDW )=305.979 E(ELEC)=-21152.605 | | E(HARM)=0.000 E(CDIH)=4.266 E(NOE )=13.213 E(SANI)=35.940 | ------------------------------------------------------------------------------- NBONDS: found 770551 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-927.650 E(kin)=7500.759 temperature=428.756 | | Etotal =-8428.410 grad(E)=33.789 E(BOND)=2412.733 E(ANGL)=2512.895 | | E(DIHE)=2039.474 E(IMPR)=5392.783 E(VDW )=314.808 E(ELEC)=-21145.688 | | E(HARM)=0.000 E(CDIH)=2.746 E(NOE )=16.571 E(SANI)=25.269 | ------------------------------------------------------------------------------- NBONDS: found 771015 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1077.494 E(kin)=7571.199 temperature=432.782 | | Etotal =-8648.693 grad(E)=32.917 E(BOND)=2348.587 E(ANGL)=2425.440 | | E(DIHE)=2022.919 E(IMPR)=5346.380 E(VDW )=244.007 E(ELEC)=-21082.416 | | E(HARM)=0.000 E(CDIH)=3.512 E(NOE )=16.151 E(SANI)=26.728 | ------------------------------------------------------------------------------- NBONDS: found 771365 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1132.125 E(kin)=7499.060 temperature=428.659 | | Etotal =-8631.184 grad(E)=32.861 E(BOND)=2352.554 E(ANGL)=2529.215 | | E(DIHE)=2035.128 E(IMPR)=5271.750 E(VDW )=178.538 E(ELEC)=-21049.500 | | E(HARM)=0.000 E(CDIH)=7.277 E(NOE )=17.598 E(SANI)=26.254 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-1229.221 E(kin)=7501.797 temperature=428.815 | | Etotal =-8731.019 grad(E)=33.114 E(BOND)=2360.614 E(ANGL)=2391.565 | | E(DIHE)=2034.178 E(IMPR)=5407.107 E(VDW )=150.025 E(ELEC)=-21128.151 | | E(HARM)=0.000 E(CDIH)=8.271 E(NOE )=18.456 E(SANI)=26.917 | ------------------------------------------------------------------------------- NBONDS: found 771805 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-1296.577 E(kin)=7475.426 temperature=427.308 | | Etotal =-8772.003 grad(E)=32.793 E(BOND)=2394.511 E(ANGL)=2585.493 | | E(DIHE)=2045.836 E(IMPR)=5188.223 E(VDW )=152.127 E(ELEC)=-21182.035 | | E(HARM)=0.000 E(CDIH)=4.507 E(NOE )=10.689 E(SANI)=28.648 | ------------------------------------------------------------------------------- NBONDS: found 772386 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-1342.955 E(kin)=7486.107 temperature=427.918 | | Etotal =-8829.062 grad(E)=32.824 E(BOND)=2339.313 E(ANGL)=2461.605 | | E(DIHE)=2043.471 E(IMPR)=5403.171 E(VDW )=238.587 E(ELEC)=-21353.453 | | E(HARM)=0.000 E(CDIH)=4.946 E(NOE )=5.669 E(SANI)=27.629 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-1433.872 E(kin)=7580.644 temperature=433.322 | | Etotal =-9014.517 grad(E)=32.626 E(BOND)=2355.046 E(ANGL)=2470.248 | | E(DIHE)=2039.147 E(IMPR)=5275.343 E(VDW )=248.378 E(ELEC)=-21439.622 | | E(HARM)=0.000 E(CDIH)=5.345 E(NOE )=7.802 E(SANI)=23.797 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 1.01958 (real) CNSsolve> if ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : -0.03735 0.03390 0.00541 ang. mom. [amu A/ps] : 10842.36554-202285.28316-151017.47846 kin. ener. [Kcal/mol] : 1.80519 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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)=1120.041 E(kin)=7101.563 temperature=405.937 | | Etotal =-5981.521 grad(E)=33.673 E(BOND)=2355.046 E(ANGL)=2861.717 | | E(DIHE)=2039.147 E(IMPR)=7913.024 E(VDW )=248.378 E(ELEC)=-21439.622 | | E(HARM)=0.000 E(CDIH)=5.345 E(NOE )=7.802 E(SANI)=27.642 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=816.734 E(kin)=7265.930 temperature=415.333 | | Etotal =-6449.196 grad(E)=32.632 E(BOND)=2297.535 E(ANGL)=2868.104 | | E(DIHE)=2048.323 E(IMPR)=7426.532 E(VDW )=282.066 E(ELEC)=-21410.965 | | E(HARM)=0.000 E(CDIH)=4.422 E(NOE )=7.787 E(SANI)=26.999 | ------------------------------------------------------------------------------- NBONDS: found 772868 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=655.987 E(kin)=7123.241 temperature=407.176 | | Etotal =-6467.255 grad(E)=33.091 E(BOND)=2361.179 E(ANGL)=2585.817 | | E(DIHE)=2048.854 E(IMPR)=7661.710 E(VDW )=254.027 E(ELEC)=-21430.840 | | E(HARM)=0.000 E(CDIH)=7.252 E(NOE )=14.232 E(SANI)=30.514 | ------------------------------------------------------------------------------- NBONDS: found 773201 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=517.756 E(kin)=7098.960 temperature=405.789 | | Etotal =-6581.204 grad(E)=32.176 E(BOND)=2259.416 E(ANGL)=2678.435 | | E(DIHE)=2042.344 E(IMPR)=7549.187 E(VDW )=254.032 E(ELEC)=-21414.331 | | E(HARM)=0.000 E(CDIH)=4.756 E(NOE )=16.529 E(SANI)=28.427 | ------------------------------------------------------------------------------- NBONDS: found 773430 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=446.623 E(kin)=7140.776 temperature=408.179 | | Etotal =-6694.153 grad(E)=31.991 E(BOND)=2209.476 E(ANGL)=2574.999 | | E(DIHE)=2042.370 E(IMPR)=7578.536 E(VDW )=255.700 E(ELEC)=-21402.236 | | E(HARM)=0.000 E(CDIH)=7.394 E(NOE )=14.202 E(SANI)=25.405 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=392.357 E(kin)=6977.106 temperature=398.823 | | Etotal =-6584.749 grad(E)=32.991 E(BOND)=2330.755 E(ANGL)=2540.949 | | E(DIHE)=2046.369 E(IMPR)=7610.085 E(VDW )=249.145 E(ELEC)=-21407.132 | | E(HARM)=0.000 E(CDIH)=6.685 E(NOE )=9.743 E(SANI)=28.651 | ------------------------------------------------------------------------------- NBONDS: found 773662 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=332.661 E(kin)=6993.118 temperature=399.738 | | Etotal =-6660.457 grad(E)=32.248 E(BOND)=2362.109 E(ANGL)=2722.658 | | E(DIHE)=2053.741 E(IMPR)=7462.095 E(VDW )=216.166 E(ELEC)=-21519.009 | | E(HARM)=0.000 E(CDIH)=5.998 E(NOE )=10.241 E(SANI)=25.544 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=308.754 E(kin)=6989.999 temperature=399.560 | | Etotal =-6681.245 grad(E)=32.109 E(BOND)=2248.927 E(ANGL)=2565.453 | | E(DIHE)=2042.628 E(IMPR)=7714.010 E(VDW )=250.070 E(ELEC)=-21545.869 | | E(HARM)=0.000 E(CDIH)=1.841 E(NOE )=13.155 E(SANI)=28.540 | ------------------------------------------------------------------------------- NBONDS: found 773906 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=265.323 E(kin)=7019.004 temperature=401.218 | | Etotal =-6753.682 grad(E)=32.411 E(BOND)=2333.811 E(ANGL)=2761.580 | | E(DIHE)=2040.434 E(IMPR)=7440.096 E(VDW )=300.509 E(ELEC)=-21669.848 | | E(HARM)=0.000 E(CDIH)=3.548 E(NOE )=9.784 E(SANI)=26.403 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 1.00305 (real) CNSsolve> if ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : 0.00886 -0.00710 0.00880 ang. mom. [amu A/ps] : 40332.43949 -45180.36400-364312.30732 kin. ener. [Kcal/mol] : 0.14472 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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)=4004.504 E(kin)=6580.811 temperature=376.170 | | Etotal =-2576.308 grad(E)=33.672 E(BOND)=2333.811 E(ANGL)=3214.659 | | E(DIHE)=2040.434 E(IMPR)=11160.125 E(VDW )=300.509 E(ELEC)=-21669.848 | | E(HARM)=0.000 E(CDIH)=3.548 E(NOE )=9.784 E(SANI)=30.669 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=3730.326 E(kin)=6734.848 temperature=384.975 | | Etotal =-3004.522 grad(E)=32.659 E(BOND)=2350.610 E(ANGL)=3319.708 | | E(DIHE)=2043.509 E(IMPR)=10528.634 E(VDW )=232.111 E(ELEC)=-21520.119 | | E(HARM)=0.000 E(CDIH)=3.261 E(NOE )=10.316 E(SANI)=27.447 | ------------------------------------------------------------------------------- NBONDS: found 773984 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=3564.108 E(kin)=6730.538 temperature=384.729 | | Etotal =-3166.430 grad(E)=32.458 E(BOND)=2367.148 E(ANGL)=2863.989 | | E(DIHE)=2052.178 E(IMPR)=10901.447 E(VDW )=159.593 E(ELEC)=-21560.552 | | E(HARM)=0.000 E(CDIH)=6.884 E(NOE )=12.945 E(SANI)=29.938 | ------------------------------------------------------------------------------- NBONDS: found 773632 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=3434.191 E(kin)=6618.889 temperature=378.347 | | Etotal =-3184.698 grad(E)=32.213 E(BOND)=2221.551 E(ANGL)=3226.391 | | E(DIHE)=2042.704 E(IMPR)=10589.883 E(VDW )=148.782 E(ELEC)=-21457.647 | | E(HARM)=0.000 E(CDIH)=6.340 E(NOE )=10.834 E(SANI)=26.464 | ------------------------------------------------------------------------------- NBONDS: found 773550 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=3353.768 E(kin)=6580.531 temperature=376.154 | | Etotal =-3226.763 grad(E)=32.090 E(BOND)=2220.466 E(ANGL)=2908.011 | | E(DIHE)=2038.902 E(IMPR)=10894.853 E(VDW )=171.916 E(ELEC)=-21516.064 | | E(HARM)=0.000 E(CDIH)=9.988 E(NOE )=16.274 E(SANI)=28.891 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=3307.858 E(kin)=6640.426 temperature=379.578 | | Etotal =-3332.568 grad(E)=32.228 E(BOND)=2278.243 E(ANGL)=3119.446 | | E(DIHE)=2040.476 E(IMPR)=10563.970 E(VDW )=206.642 E(ELEC)=-21596.476 | | E(HARM)=0.000 E(CDIH)=7.773 E(NOE )=15.674 E(SANI)=31.684 | ------------------------------------------------------------------------------- NBONDS: found 773853 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=3250.735 E(kin)=6594.435 temperature=376.949 | | Etotal =-3343.700 grad(E)=32.062 E(BOND)=2276.691 E(ANGL)=2883.811 | | E(DIHE)=2028.980 E(IMPR)=10863.814 E(VDW )=228.371 E(ELEC)=-21679.413 | | E(HARM)=0.000 E(CDIH)=11.505 E(NOE )=13.891 E(SANI)=28.651 | ------------------------------------------------------------------------------- NBONDS: found 773783 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=3184.265 E(kin)=6658.692 temperature=380.622 | | Etotal =-3474.427 grad(E)=31.829 E(BOND)=2196.801 E(ANGL)=3216.377 | | E(DIHE)=2040.148 E(IMPR)=10582.868 E(VDW )=241.512 E(ELEC)=-21793.427 | | E(HARM)=0.000 E(CDIH)=6.552 E(NOE )=8.847 E(SANI)=25.894 | ------------------------------------------------------------------------------- NBONDS: found 773803 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=3112.759 E(kin)=6603.143 temperature=377.447 | | Etotal =-3490.383 grad(E)=32.028 E(BOND)=2201.986 E(ANGL)=2938.912 | | E(DIHE)=2032.316 E(IMPR)=10852.915 E(VDW )=255.659 E(ELEC)=-21815.397 | | E(HARM)=0.000 E(CDIH)=7.586 E(NOE )=7.523 E(SANI)=28.117 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 1.00652 (real) CNSsolve> if ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : 0.00666 0.02544 -0.00912 ang. mom. [amu A/ps] :-370810.05190 340413.06852 29694.91669 kin. ener. [Kcal/mol] : 0.54343 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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)=8629.973 E(kin)=6195.846 temperature=354.165 | | Etotal =2434.127 grad(E)=33.814 E(BOND)=2201.986 E(ANGL)=3432.412 | | E(DIHE)=2032.316 E(IMPR)=16279.383 E(VDW )=255.659 E(ELEC)=-21815.397 | | E(HARM)=0.000 E(CDIH)=7.586 E(NOE )=7.523 E(SANI)=32.660 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=8297.480 E(kin)=6400.552 temperature=365.866 | | Etotal =1896.928 grad(E)=31.821 E(BOND)=2259.339 E(ANGL)=4908.265 | | E(DIHE)=2042.161 E(IMPR)=14206.581 E(VDW )=293.914 E(ELEC)=-21860.709 | | E(HARM)=0.000 E(CDIH)=6.098 E(NOE )=11.484 E(SANI)=29.796 | ------------------------------------------------------------------------------- NBONDS: found 774359 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=8097.123 E(kin)=6258.580 temperature=357.751 | | Etotal =1838.543 grad(E)=32.284 E(BOND)=2263.985 E(ANGL)=3111.517 | | E(DIHE)=2034.971 E(IMPR)=15890.374 E(VDW )=320.324 E(ELEC)=-21835.281 | | E(HARM)=0.000 E(CDIH)=9.147 E(NOE )=12.484 E(SANI)=31.023 | ------------------------------------------------------------------------------- NBONDS: found 775066 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=7959.644 E(kin)=6263.896 temperature=358.055 | | Etotal =1695.748 grad(E)=31.379 E(BOND)=2133.388 E(ANGL)=4606.557 | | E(DIHE)=2050.565 E(IMPR)=14465.447 E(VDW )=286.112 E(ELEC)=-21900.649 | | E(HARM)=0.000 E(CDIH)=9.248 E(NOE )=15.675 E(SANI)=29.407 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=7808.604 E(kin)=6272.164 temperature=358.527 | | Etotal =1536.441 grad(E)=31.576 E(BOND)=2166.513 E(ANGL)=3331.877 | | E(DIHE)=2053.235 E(IMPR)=15593.657 E(VDW )=293.700 E(ELEC)=-21958.670 | | E(HARM)=0.000 E(CDIH)=9.341 E(NOE )=15.090 E(SANI)=31.697 | ------------------------------------------------------------------------------- NBONDS: found 775206 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=7719.513 E(kin)=6205.941 temperature=354.742 | | Etotal =1513.572 grad(E)=31.590 E(BOND)=2205.687 E(ANGL)=4211.752 | | E(DIHE)=2046.126 E(IMPR)=14674.707 E(VDW )=354.720 E(ELEC)=-22019.615 | | E(HARM)=0.000 E(CDIH)=2.436 E(NOE )=9.921 E(SANI)=27.838 | ------------------------------------------------------------------------------- NBONDS: found 776015 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=7673.359 E(kin)=6193.054 temperature=354.005 | | Etotal =1480.305 grad(E)=31.457 E(BOND)=2200.108 E(ANGL)=3567.609 | | E(DIHE)=2051.029 E(IMPR)=15337.864 E(VDW )=342.826 E(ELEC)=-22068.331 | | E(HARM)=0.000 E(CDIH)=7.950 E(NOE )=11.261 E(SANI)=29.989 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=7613.801 E(kin)=6176.910 temperature=353.083 | | Etotal =1436.891 grad(E)=31.178 E(BOND)=2222.039 E(ANGL)=3924.881 | | E(DIHE)=2044.808 E(IMPR)=15004.440 E(VDW )=365.472 E(ELEC)=-22168.199 | | E(HARM)=0.000 E(CDIH)=3.962 E(NOE )=9.068 E(SANI)=30.421 | ------------------------------------------------------------------------------- NBONDS: found 776653 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=7598.671 E(kin)=6190.686 temperature=353.870 | | Etotal =1407.985 grad(E)=31.404 E(BOND)=2192.369 E(ANGL)=3932.749 | | E(DIHE)=2048.665 E(IMPR)=15003.103 E(VDW )=426.425 E(ELEC)=-22234.974 | | E(HARM)=0.000 E(CDIH)=3.206 E(NOE )=6.091 E(SANI)=30.351 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 1.01106 (real) CNSsolve> if ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : 0.02332 0.01248 0.02604 ang. mom. [amu A/ps] : 280231.57196 89390.85463 -14507.26297 kin. ener. [Kcal/mol] : 0.96643 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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)=15240.897 E(kin)=5651.836 temperature=323.068 | | Etotal =9589.061 grad(E)=33.486 E(BOND)=2192.369 E(ANGL)=4630.486 | | E(DIHE)=2048.665 E(IMPR)=22481.538 E(VDW )=426.425 E(ELEC)=-22234.974 | | E(HARM)=0.000 E(CDIH)=3.206 E(NOE )=6.091 E(SANI)=35.255 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=14965.047 E(kin)=5909.653 temperature=337.806 | | Etotal =9055.394 grad(E)=31.771 E(BOND)=2287.817 E(ANGL)=6336.101 | | E(DIHE)=2053.902 E(IMPR)=20131.813 E(VDW )=359.775 E(ELEC)=-22161.533 | | E(HARM)=0.000 E(CDIH)=2.931 E(NOE )=13.667 E(SANI)=30.921 | ------------------------------------------------------------------------------- NBONDS: found 776986 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=14776.215 E(kin)=5870.740 temperature=335.581 | | Etotal =8905.475 grad(E)=31.862 E(BOND)=2303.859 E(ANGL)=4777.801 | | E(DIHE)=2056.563 E(IMPR)=21549.254 E(VDW )=312.693 E(ELEC)=-22139.971 | | E(HARM)=0.000 E(CDIH)=2.675 E(NOE )=11.888 E(SANI)=30.711 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=14649.975 E(kin)=5934.414 temperature=339.221 | | Etotal =8715.561 grad(E)=30.822 E(BOND)=2152.777 E(ANGL)=5338.098 | | E(DIHE)=2049.662 E(IMPR)=20981.774 E(VDW )=285.746 E(ELEC)=-22145.604 | | E(HARM)=0.000 E(CDIH)=5.538 E(NOE )=14.543 E(SANI)=33.027 | ------------------------------------------------------------------------------- NBONDS: found 777241 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=14572.846 E(kin)=5834.393 temperature=333.504 | | Etotal =8738.453 grad(E)=31.181 E(BOND)=2138.503 E(ANGL)=5514.785 | | E(DIHE)=2040.650 E(IMPR)=20827.933 E(VDW )=279.153 E(ELEC)=-22111.542 | | E(HARM)=0.000 E(CDIH)=3.545 E(NOE )=12.265 E(SANI)=33.162 | ------------------------------------------------------------------------------- NBONDS: found 777424 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=14485.554 E(kin)=5748.268 temperature=328.581 | | Etotal =8737.285 grad(E)=31.389 E(BOND)=2331.017 E(ANGL)=4837.331 | | E(DIHE)=2035.969 E(IMPR)=21451.351 E(VDW )=318.411 E(ELEC)=-22284.347 | | E(HARM)=0.000 E(CDIH)=6.096 E(NOE )=9.695 E(SANI)=31.764 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=14420.112 E(kin)=5749.112 temperature=328.629 | | Etotal =8671.000 grad(E)=30.778 E(BOND)=2189.480 E(ANGL)=5876.640 | | E(DIHE)=2035.878 E(IMPR)=20442.917 E(VDW )=363.693 E(ELEC)=-22283.977 | | E(HARM)=0.000 E(CDIH)=5.687 E(NOE )=8.334 E(SANI)=32.348 | ------------------------------------------------------------------------------- NBONDS: found 777862 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=14383.228 E(kin)=5733.555 temperature=327.740 | | Etotal =8649.673 grad(E)=30.958 E(BOND)=2127.631 E(ANGL)=4710.383 | | E(DIHE)=2036.621 E(IMPR)=21782.234 E(VDW )=344.370 E(ELEC)=-22400.899 | | E(HARM)=0.000 E(CDIH)=8.424 E(NOE )=10.252 E(SANI)=30.657 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=14310.482 E(kin)=5692.957 temperature=325.419 | | Etotal =8617.524 grad(E)=31.162 E(BOND)=2240.400 E(ANGL)=5801.637 | | E(DIHE)=2030.553 E(IMPR)=20554.594 E(VDW )=369.383 E(ELEC)=-22419.533 | | E(HARM)=0.000 E(CDIH)=5.353 E(NOE )=6.676 E(SANI)=28.461 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 1.00129 (real) CNSsolve> if ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : -0.01154 0.04138 0.02530 ang. mom. [amu A/ps] : -2396.09119 -59722.12595 241291.23848 kin. ener. [Kcal/mol] : 1.74320 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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)=25190.519 E(kin)=5252.769 temperature=300.257 | | Etotal =19937.750 grad(E)=33.470 E(BOND)=2240.400 E(ANGL)=6880.301 | | E(DIHE)=2030.553 E(IMPR)=30791.557 E(VDW )=369.383 E(ELEC)=-22419.533 | | E(HARM)=0.000 E(CDIH)=5.353 E(NOE )=6.676 E(SANI)=33.059 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=24901.694 E(kin)=5486.990 temperature=313.646 | | Etotal =19414.705 grad(E)=31.651 E(BOND)=2454.717 E(ANGL)=8776.295 | | E(DIHE)=2048.749 E(IMPR)=28185.717 E(VDW )=342.452 E(ELEC)=-22445.512 | | E(HARM)=0.000 E(CDIH)=8.405 E(NOE )=11.710 E(SANI)=32.171 | ------------------------------------------------------------------------------- NBONDS: found 778335 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=24678.889 E(kin)=5412.633 temperature=309.395 | | Etotal =19266.256 grad(E)=31.840 E(BOND)=2354.993 E(ANGL)=7921.224 | | E(DIHE)=2036.081 E(IMPR)=29023.562 E(VDW )=321.567 E(ELEC)=-22441.899 | | E(HARM)=0.000 E(CDIH)=7.700 E(NOE )=10.596 E(SANI)=32.431 | ------------------------------------------------------------------------------- NBONDS: found 778668 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=24543.023 E(kin)=5372.089 temperature=307.078 | | Etotal =19170.934 grad(E)=31.377 E(BOND)=2425.417 E(ANGL)=7204.021 | | E(DIHE)=2034.360 E(IMPR)=29647.029 E(VDW )=328.285 E(ELEC)=-22522.627 | | E(HARM)=0.000 E(CDIH)=5.122 E(NOE )=16.859 E(SANI)=32.468 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=24424.925 E(kin)=5357.921 temperature=306.268 | | Etotal =19067.004 grad(E)=31.213 E(BOND)=2264.535 E(ANGL)=8519.017 | | E(DIHE)=2028.006 E(IMPR)=28432.355 E(VDW )=382.465 E(ELEC)=-22611.423 | | E(HARM)=0.000 E(CDIH)=3.470 E(NOE )=13.703 E(SANI)=34.875 | ------------------------------------------------------------------------------- NBONDS: found 778930 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=24300.286 E(kin)=5395.536 temperature=308.418 | | Etotal =18904.749 grad(E)=30.981 E(BOND)=2320.647 E(ANGL)=7423.542 | | E(DIHE)=2034.805 E(IMPR)=29414.112 E(VDW )=396.575 E(ELEC)=-22732.663 | | E(HARM)=0.000 E(CDIH)=3.669 E(NOE )=11.518 E(SANI)=32.545 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=24224.966 E(kin)=5362.832 temperature=306.549 | | Etotal =18862.134 grad(E)=30.381 E(BOND)=2380.198 E(ANGL)=7700.192 | | E(DIHE)=2025.165 E(IMPR)=29071.469 E(VDW )=422.225 E(ELEC)=-22778.251 | | E(HARM)=0.000 E(CDIH)=1.694 E(NOE )=9.638 E(SANI)=29.804 | ------------------------------------------------------------------------------- NBONDS: found 779480 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=24186.521 E(kin)=5264.842 temperature=300.947 | | Etotal =18921.679 grad(E)=30.953 E(BOND)=2230.321 E(ANGL)=8528.464 | | E(DIHE)=2025.742 E(IMPR)=28509.117 E(VDW )=444.695 E(ELEC)=-22860.787 | | E(HARM)=0.000 E(CDIH)=2.260 E(NOE )=8.395 E(SANI)=33.470 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=24128.910 E(kin)=5262.769 temperature=300.829 | | Etotal =18866.141 grad(E)=30.737 E(BOND)=2369.505 E(ANGL)=7085.840 | | E(DIHE)=2017.393 E(IMPR)=29821.775 E(VDW )=480.664 E(ELEC)=-22961.567 | | E(HARM)=0.000 E(CDIH)=5.186 E(NOE )=10.695 E(SANI)=36.650 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 1.00276 (real) CNSsolve> if ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : -0.01673 -0.01600 -0.02021 ang. mom. [amu A/ps] : 545591.68917 302611.69095-181389.40872 kin. ener. [Kcal/mol] : 0.66225 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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)=39811.179 E(kin)=4726.550 temperature=270.178 | | Etotal =35084.628 grad(E)=35.613 E(BOND)=2369.505 E(ANGL)=8427.753 | | E(DIHE)=2017.393 E(IMPR)=44692.427 E(VDW )=480.664 E(ELEC)=-22961.567 | | E(HARM)=0.000 E(CDIH)=5.186 E(NOE )=10.695 E(SANI)=42.573 | ------------------------------------------------------------------------------- NBONDS: found 780317 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=39359.457 E(kin)=5331.407 temperature=304.752 | | Etotal =34028.050 grad(E)=31.648 E(BOND)=2682.604 E(ANGL)=14252.252 | | E(DIHE)=2047.228 E(IMPR)=37440.203 E(VDW )=507.072 E(ELEC)=-22957.220 | | E(HARM)=0.000 E(CDIH)=4.109 E(NOE )=8.869 E(SANI)=42.932 | ------------------------------------------------------------------------------- NBONDS: found 780942 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=39039.014 E(kin)=5110.321 temperature=292.115 | | Etotal =33928.693 grad(E)=31.960 E(BOND)=2367.019 E(ANGL)=15576.904 | | E(DIHE)=2046.052 E(IMPR)=36417.442 E(VDW )=513.426 E(ELEC)=-23049.358 | | E(HARM)=0.000 E(CDIH)=8.175 E(NOE )=9.721 E(SANI)=39.313 | ------------------------------------------------------------------------------- NBONDS: found 781030 intra-atom interactions NBONDS: found 781127 intra-atom interactions NBONDS: found 781249 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=37843.116 E(kin)=7272.354 temperature=415.700 | | Etotal =30570.762 grad(E)=35.278 E(BOND)=3068.908 E(ANGL)=13599.178 | | E(DIHE)=2074.359 E(IMPR)=34205.396 E(VDW )=647.374 E(ELEC)=-23101.149 | | E(HARM)=0.000 E(CDIH)=9.674 E(NOE )=25.952 E(SANI)=41.069 | ------------------------------------------------------------------------------- NBONDS: found 781187 intra-atom interactions NBONDS: found 781158 intra-atom interactions NBONDS: found 781259 intra-atom interactions NBONDS: found 781245 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=33487.025 E(kin)=10467.684 temperature=598.350 | | Etotal =23019.341 grad(E)=46.622 E(BOND)=3733.230 E(ANGL)=15561.993 | | E(DIHE)=2110.923 E(IMPR)=23863.448 E(VDW )=885.513 E(ELEC)=-23201.280 | | E(HARM)=0.000 E(CDIH)=2.959 E(NOE )=24.180 E(SANI)=38.374 | ------------------------------------------------------------------------------- NBONDS: found 781254 intra-atom interactions NBONDS: found 781404 intra-atom interactions NBONDS: found 781359 intra-atom interactions NBONDS: found 781439 intra-atom interactions NBONDS: found 781607 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=26125.851 E(kin)=13282.512 temperature=759.251 | | Etotal =12843.339 grad(E)=54.406 E(BOND)=4736.689 E(ANGL)=13006.782 | | E(DIHE)=2170.212 E(IMPR)=15675.859 E(VDW )=598.318 E(ELEC)=-23420.367 | | E(HARM)=0.000 E(CDIH)=11.107 E(NOE )=28.080 E(SANI)=36.658 | ------------------------------------------------------------------------------- NBONDS: found 781714 intra-atom interactions NBONDS: found 781762 intra-atom interactions NBONDS: found 781741 intra-atom interactions NBONDS: found 781780 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=18201.989 E(kin)=11980.078 temperature=684.801 | | Etotal =6221.911 grad(E)=57.215 E(BOND)=4830.738 E(ANGL)=10483.957 | | E(DIHE)=2178.379 E(IMPR)=11544.170 E(VDW )=724.927 E(ELEC)=-23604.832 | | E(HARM)=0.000 E(CDIH)=7.631 E(NOE )=18.162 E(SANI)=38.779 | ------------------------------------------------------------------------------- NBONDS: found 781720 intra-atom interactions NBONDS: found 781711 intra-atom interactions NBONDS: found 781799 intra-atom interactions NBONDS: found 781871 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=11337.504 E(kin)=11395.131 temperature=651.365 | | Etotal =-57.627 grad(E)=53.908 E(BOND)=4035.751 E(ANGL)=8575.217 | | E(DIHE)=2146.014 E(IMPR)=8472.065 E(VDW )=513.624 E(ELEC)=-23855.738 | | E(HARM)=0.000 E(CDIH)=6.928 E(NOE )=8.848 E(SANI)=39.664 | ------------------------------------------------------------------------------- NBONDS: found 782051 intra-atom interactions NBONDS: found 782201 intra-atom interactions NBONDS: found 782316 intra-atom interactions NBONDS: found 782452 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=6099.749 E(kin)=8786.416 temperature=502.246 | | Etotal =-2686.667 grad(E)=53.659 E(BOND)=4064.824 E(ANGL)=7075.475 | | E(DIHE)=2132.912 E(IMPR)=7612.416 E(VDW )=467.784 E(ELEC)=-24096.399 | | E(HARM)=0.000 E(CDIH)=5.774 E(NOE )=9.876 E(SANI)=40.671 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 1.82635 (real) CNSsolve> if ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : -0.01822 0.02666 0.01051 ang. mom. [amu A/ps] : -75208.68352 173691.69467-155661.62191 kin. ener. [Kcal/mol] : 0.80881 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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)=6814.999 E(kin)=4339.769 temperature=248.068 | | Etotal =2475.230 grad(E)=59.874 E(BOND)=4064.824 E(ANGL)=8468.756 | | E(DIHE)=2132.912 E(IMPR)=11374.460 E(VDW )=467.784 E(ELEC)=-24096.399 | | E(HARM)=0.000 E(CDIH)=5.774 E(NOE )=9.876 E(SANI)=47.243 | ------------------------------------------------------------------------------- NBONDS: found 782478 intra-atom interactions NBONDS: found 782609 intra-atom interactions NBONDS: found 782706 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=3251.306 E(kin)=8730.968 temperature=499.077 | | Etotal =-5479.662 grad(E)=47.818 E(BOND)=2909.981 E(ANGL)=7383.032 | | E(DIHE)=2164.241 E(IMPR)=5443.782 E(VDW )=618.953 E(ELEC)=-24057.557 | | E(HARM)=0.000 E(CDIH)=7.140 E(NOE )=10.590 E(SANI)=40.177 | ------------------------------------------------------------------------------- NBONDS: found 782791 intra-atom interactions NBONDS: found 782889 intra-atom interactions NBONDS: found 783056 intra-atom interactions NBONDS: found 783053 intra-atom interactions NBONDS: found 783182 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2264.809 E(kin)=9702.644 temperature=554.619 | | Etotal =-11967.453 grad(E)=54.087 E(BOND)=3544.600 E(ANGL)=4797.172 | | E(DIHE)=2163.145 E(IMPR)=694.640 E(VDW )=757.262 E(ELEC)=-23988.660 | | E(HARM)=0.000 E(CDIH)=6.629 E(NOE )=16.536 E(SANI)=41.222 | ------------------------------------------------------------------------------- NBONDS: found 783364 intra-atom interactions NBONDS: found 783430 intra-atom interactions NBONDS: found 783462 intra-atom interactions NBONDS: found 783557 intra-atom interactions NBONDS: found 783651 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-6204.185 E(kin)=7191.186 temperature=411.060 | | Etotal =-13395.371 grad(E)=49.432 E(BOND)=3060.524 E(ANGL)=4217.178 | | E(DIHE)=2139.230 E(IMPR)=577.015 E(VDW )=689.785 E(ELEC)=-24144.316 | | E(HARM)=0.000 E(CDIH)=6.395 E(NOE )=8.765 E(SANI)=50.053 | ------------------------------------------------------------------------------- NBONDS: found 783768 intra-atom interactions NBONDS: found 783928 intra-atom interactions NBONDS: found 784057 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-8658.148 E(kin)=6609.763 temperature=377.825 | | Etotal =-15267.910 grad(E)=46.064 E(BOND)=2223.247 E(ANGL)=3505.650 | | E(DIHE)=2115.917 E(IMPR)=495.556 E(VDW )=608.398 E(ELEC)=-24279.966 | | E(HARM)=0.000 E(CDIH)=13.729 E(NOE )=9.191 E(SANI)=40.369 | ------------------------------------------------------------------------------- NBONDS: found 783974 intra-atom interactions NBONDS: found 784170 intra-atom interactions NBONDS: found 784365 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-10362.134 E(kin)=5426.756 temperature=310.203 | | Etotal =-15788.890 grad(E)=44.100 E(BOND)=2556.936 E(ANGL)=2939.550 | | E(DIHE)=2081.775 E(IMPR)=509.195 E(VDW )=578.016 E(ELEC)=-24508.917 | | E(HARM)=0.000 E(CDIH)=5.179 E(NOE )=7.728 E(SANI)=41.648 | ------------------------------------------------------------------------------- NBONDS: found 784460 intra-atom interactions NBONDS: found 784552 intra-atom interactions NBONDS: found 784807 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-11395.141 E(kin)=4886.549 temperature=279.323 | | Etotal =-16281.690 grad(E)=41.940 E(BOND)=2501.902 E(ANGL)=2694.380 | | E(DIHE)=2074.112 E(IMPR)=406.887 E(VDW )=671.599 E(ELEC)=-24691.227 | | E(HARM)=0.000 E(CDIH)=7.269 E(NOE )=8.519 E(SANI)=44.868 | ------------------------------------------------------------------------------- NBONDS: found 785008 intra-atom interactions NBONDS: found 785266 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-12171.243 E(kin)=4968.619 temperature=284.015 | | Etotal =-17139.861 grad(E)=38.697 E(BOND)=2017.056 E(ANGL)=2457.096 | | E(DIHE)=2053.748 E(IMPR)=367.807 E(VDW )=782.579 E(ELEC)=-24875.197 | | E(HARM)=0.000 E(CDIH)=4.438 E(NOE )=8.374 E(SANI)=44.238 | ------------------------------------------------------------------------------- NBONDS: found 785597 intra-atom interactions NBONDS: found 785831 intra-atom interactions NBONDS: found 786055 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-12609.703 E(kin)=4830.493 temperature=276.119 | | Etotal =-17440.196 grad(E)=37.882 E(BOND)=2025.195 E(ANGL)=2300.491 | | E(DIHE)=2059.883 E(IMPR)=386.394 E(VDW )=782.333 E(ELEC)=-25052.076 | | E(HARM)=0.000 E(CDIH)=6.504 E(NOE )=7.852 E(SANI)=43.228 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 1.10448 (real) CNSsolve> if ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : -0.01027 0.01033 0.00226 ang. mom. [amu A/ps] : 82701.01129-110313.27501 -4524.80959 kin. ener. [Kcal/mol] : 0.15235 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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)=-13054.437 E(kin)=3887.595 temperature=222.221 | | Etotal =-16942.032 grad(E)=41.977 E(BOND)=2025.195 E(ANGL)=2743.822 | | E(DIHE)=2059.883 E(IMPR)=434.241 E(VDW )=782.333 E(ELEC)=-25052.076 | | E(HARM)=0.000 E(CDIH)=6.504 E(NOE )=7.852 E(SANI)=50.214 | ------------------------------------------------------------------------------- NBONDS: found 786242 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-13768.640 E(kin)=4106.890 temperature=234.757 | | Etotal =-17875.531 grad(E)=36.059 E(BOND)=1795.833 E(ANGL)=1857.364 | | E(DIHE)=2055.871 E(IMPR)=311.846 E(VDW )=874.823 E(ELEC)=-24834.929 | | E(HARM)=0.000 E(CDIH)=6.919 E(NOE )=8.058 E(SANI)=48.686 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-13927.300 E(kin)=4058.805 temperature=232.008 | | Etotal =-17986.105 grad(E)=33.611 E(BOND)=1694.345 E(ANGL)=1634.599 | | E(DIHE)=2062.403 E(IMPR)=262.178 E(VDW )=842.590 E(ELEC)=-24541.762 | | E(HARM)=0.000 E(CDIH)=4.187 E(NOE )=9.487 E(SANI)=45.867 | ------------------------------------------------------------------------------- NBONDS: found 786695 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-13952.978 E(kin)=4126.356 temperature=235.869 | | Etotal =-18079.334 grad(E)=33.788 E(BOND)=1699.181 E(ANGL)=1533.865 | | E(DIHE)=2053.434 E(IMPR)=316.021 E(VDW )=769.721 E(ELEC)=-24509.139 | | E(HARM)=0.000 E(CDIH)=3.958 E(NOE )=10.089 E(SANI)=43.535 | ------------------------------------------------------------------------------- NBONDS: found 786853 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13972.369 E(kin)=3921.911 temperature=224.183 | | Etotal =-17894.280 grad(E)=34.729 E(BOND)=1543.119 E(ANGL)=1820.857 | | E(DIHE)=2038.054 E(IMPR)=343.203 E(VDW )=716.650 E(ELEC)=-24419.939 | | E(HARM)=0.000 E(CDIH)=3.736 E(NOE )=9.378 E(SANI)=50.662 | ------------------------------------------------------------------------------- NBONDS: found 787201 intra-atom interactions NBONDS: found 787504 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-14035.485 E(kin)=3915.618 temperature=223.823 | | Etotal =-17951.103 grad(E)=34.037 E(BOND)=1781.640 E(ANGL)=1646.079 | | E(DIHE)=2030.562 E(IMPR)=301.703 E(VDW )=729.403 E(ELEC)=-24501.692 | | E(HARM)=0.000 E(CDIH)=6.409 E(NOE )=8.725 E(SANI)=46.067 | ------------------------------------------------------------------------------- NBONDS: found 787740 intra-atom interactions NBONDS: found 788024 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-14089.666 E(kin)=3980.483 temperature=227.531 | | Etotal =-18070.149 grad(E)=33.648 E(BOND)=1632.843 E(ANGL)=1719.109 | | E(DIHE)=2014.370 E(IMPR)=274.123 E(VDW )=737.070 E(ELEC)=-24516.964 | | E(HARM)=0.000 E(CDIH)=10.300 E(NOE )=14.464 E(SANI)=44.534 | ------------------------------------------------------------------------------- NBONDS: found 788346 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-14166.793 E(kin)=3787.337 temperature=216.491 | | Etotal =-17954.130 grad(E)=34.493 E(BOND)=1930.292 E(ANGL)=1696.455 | | E(DIHE)=2010.223 E(IMPR)=265.810 E(VDW )=714.280 E(ELEC)=-24638.842 | | E(HARM)=0.000 E(CDIH)=6.777 E(NOE )=14.873 E(SANI)=46.003 | ------------------------------------------------------------------------------- NBONDS: found 788708 intra-atom interactions NBONDS: found 788934 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-14268.449 E(kin)=4188.982 temperature=239.449 | | Etotal =-18457.431 grad(E)=32.941 E(BOND)=1483.693 E(ANGL)=1591.000 | | E(DIHE)=2009.843 E(IMPR)=312.639 E(VDW )=740.417 E(ELEC)=-24662.401 | | E(HARM)=0.000 E(CDIH)=6.806 E(NOE )=12.217 E(SANI)=48.355 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 1.06422 (real) CNSsolve> if ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : 0.00555 -0.00624 -0.00130 ang. mom. [amu A/ps] :-397126.77204 86896.58207 47663.47305 kin. ener. [Kcal/mol] : 0.05012 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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)=-14772.382 E(kin)=3498.225 temperature=199.964 | | Etotal =-18270.607 grad(E)=35.046 E(BOND)=1483.693 E(ANGL)=1770.010 | | E(DIHE)=2009.843 E(IMPR)=312.639 E(VDW )=740.417 E(ELEC)=-24662.401 | | E(HARM)=0.000 E(CDIH)=6.806 E(NOE )=12.217 E(SANI)=56.169 | ------------------------------------------------------------------------------- NBONDS: found 789140 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-15045.729 E(kin)=3451.543 temperature=197.296 | | Etotal =-18497.271 grad(E)=31.808 E(BOND)=1616.976 E(ANGL)=1358.051 | | E(DIHE)=2014.712 E(IMPR)=249.339 E(VDW )=804.569 E(ELEC)=-24613.968 | | E(HARM)=0.000 E(CDIH)=7.611 E(NOE )=8.790 E(SANI)=56.649 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-15077.008 E(kin)=3533.765 temperature=201.996 | | Etotal =-18610.774 grad(E)=31.251 E(BOND)=1363.155 E(ANGL)=1315.585 | | E(DIHE)=2019.916 E(IMPR)=238.160 E(VDW )=851.128 E(ELEC)=-24468.254 | | E(HARM)=0.000 E(CDIH)=6.875 E(NOE )=9.716 E(SANI)=52.946 | ------------------------------------------------------------------------------- NBONDS: found 789182 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-15074.741 E(kin)=3647.386 temperature=208.491 | | Etotal =-18722.127 grad(E)=29.608 E(BOND)=1479.772 E(ANGL)=1126.916 | | E(DIHE)=2020.799 E(IMPR)=245.460 E(VDW )=829.988 E(ELEC)=-24491.150 | | E(HARM)=0.000 E(CDIH)=6.399 E(NOE )=7.911 E(SANI)=51.777 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-15072.667 E(kin)=3476.155 temperature=198.703 | | Etotal =-18548.822 grad(E)=31.894 E(BOND)=1414.635 E(ANGL)=1352.336 | | E(DIHE)=2013.365 E(IMPR)=249.128 E(VDW )=807.840 E(ELEC)=-24452.510 | | E(HARM)=0.000 E(CDIH)=7.554 E(NOE )=6.343 E(SANI)=52.487 | ------------------------------------------------------------------------------- NBONDS: found 789258 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-15084.192 E(kin)=3453.083 temperature=197.384 | | Etotal =-18537.275 grad(E)=30.653 E(BOND)=1574.294 E(ANGL)=1236.333 | | E(DIHE)=2017.719 E(IMPR)=259.489 E(VDW )=829.985 E(ELEC)=-24525.123 | | E(HARM)=0.000 E(CDIH)=7.780 E(NOE )=8.894 E(SANI)=53.356 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-15090.989 E(kin)=3480.335 temperature=198.942 | | Etotal =-18571.324 grad(E)=31.496 E(BOND)=1497.197 E(ANGL)=1318.746 | | E(DIHE)=2021.077 E(IMPR)=257.025 E(VDW )=857.220 E(ELEC)=-24591.038 | | E(HARM)=0.000 E(CDIH)=6.041 E(NOE )=8.463 E(SANI)=53.945 | ------------------------------------------------------------------------------- NBONDS: found 789925 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-15166.823 E(kin)=3466.206 temperature=198.134 | | Etotal =-18633.029 grad(E)=31.974 E(BOND)=1537.847 E(ANGL)=1297.715 | | E(DIHE)=2018.043 E(IMPR)=240.748 E(VDW )=879.709 E(ELEC)=-24671.072 | | E(HARM)=0.000 E(CDIH)=6.387 E(NOE )=8.044 E(SANI)=49.552 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-15238.821 E(kin)=3754.724 temperature=214.626 | | Etotal =-18993.546 grad(E)=30.031 E(BOND)=1442.835 E(ANGL)=1147.242 | | E(DIHE)=2021.661 E(IMPR)=218.979 E(VDW )=853.818 E(ELEC)=-24739.745 | | E(HARM)=0.000 E(CDIH)=6.054 E(NOE )=5.599 E(SANI)=50.012 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 1.07313 (real) CNSsolve> if ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : 0.01051 0.00639 0.00741 ang. mom. [amu A/ps] : -92161.82661 5075.60581 12683.33064 kin. ener. [Kcal/mol] : 0.14454 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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)=-15949.608 E(kin)=3035.856 temperature=173.535 | | Etotal =-18985.464 grad(E)=30.037 E(BOND)=1442.835 E(ANGL)=1147.242 | | E(DIHE)=2021.661 E(IMPR)=218.979 E(VDW )=853.818 E(ELEC)=-24739.745 | | E(HARM)=0.000 E(CDIH)=6.054 E(NOE )=5.599 E(SANI)=58.093 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-16040.271 E(kin)=3016.086 temperature=172.405 | | Etotal =-19056.357 grad(E)=28.792 E(BOND)=1369.271 E(ANGL)=1073.161 | | E(DIHE)=2019.935 E(IMPR)=208.402 E(VDW )=909.952 E(ELEC)=-24705.353 | | E(HARM)=0.000 E(CDIH)=6.425 E(NOE )=7.913 E(SANI)=53.937 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-16066.439 E(kin)=3032.634 temperature=173.350 | | Etotal =-19099.074 grad(E)=28.689 E(BOND)=1309.981 E(ANGL)=1090.827 | | E(DIHE)=2018.989 E(IMPR)=208.364 E(VDW )=903.995 E(ELEC)=-24698.206 | | E(HARM)=0.000 E(CDIH)=5.212 E(NOE )=9.089 E(SANI)=52.674 | ------------------------------------------------------------------------------- NBONDS: found 790383 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-16067.203 E(kin)=3136.691 temperature=179.299 | | Etotal =-19203.894 grad(E)=27.136 E(BOND)=1328.360 E(ANGL)=955.305 | | E(DIHE)=2014.769 E(IMPR)=208.675 E(VDW )=880.528 E(ELEC)=-24660.193 | | E(HARM)=0.000 E(CDIH)=7.327 E(NOE )=9.517 E(SANI)=51.818 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-16085.789 E(kin)=3054.145 temperature=174.580 | | Etotal =-19139.934 grad(E)=29.022 E(BOND)=1319.473 E(ANGL)=1103.862 | | E(DIHE)=2011.334 E(IMPR)=211.558 E(VDW )=871.243 E(ELEC)=-24720.386 | | E(HARM)=0.000 E(CDIH)=6.419 E(NOE )=5.228 E(SANI)=51.335 | ------------------------------------------------------------------------------- NBONDS: found 790875 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-16115.633 E(kin)=3123.336 temperature=178.535 | | Etotal =-19238.969 grad(E)=27.088 E(BOND)=1304.250 E(ANGL)=1000.910 | | E(DIHE)=2011.030 E(IMPR)=214.855 E(VDW )=875.216 E(ELEC)=-24710.285 | | E(HARM)=0.000 E(CDIH)=6.948 E(NOE )=5.772 E(SANI)=52.334 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-16130.194 E(kin)=3112.948 temperature=177.941 | | Etotal =-19243.142 grad(E)=28.073 E(BOND)=1282.104 E(ANGL)=1059.468 | | E(DIHE)=2015.936 E(IMPR)=208.269 E(VDW )=885.625 E(ELEC)=-24763.512 | | E(HARM)=0.000 E(CDIH)=7.199 E(NOE )=7.446 E(SANI)=54.323 | ------------------------------------------------------------------------------- NBONDS: found 791576 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-16181.752 E(kin)=3072.159 temperature=175.610 | | Etotal =-19253.911 grad(E)=28.261 E(BOND)=1339.047 E(ANGL)=1043.674 | | E(DIHE)=2010.036 E(IMPR)=205.026 E(VDW )=889.612 E(ELEC)=-24809.302 | | E(HARM)=0.000 E(CDIH)=4.790 E(NOE )=8.615 E(SANI)=54.592 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-16234.778 E(kin)=3083.970 temperature=176.285 | | Etotal =-19318.748 grad(E)=28.204 E(BOND)=1333.213 E(ANGL)=1047.525 | | E(DIHE)=2006.676 E(IMPR)=203.932 E(VDW )=883.726 E(ELEC)=-24864.499 | | E(HARM)=0.000 E(CDIH)=8.720 E(NOE )=7.023 E(SANI)=54.936 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 1.00734 (real) CNSsolve> if ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : -0.00999 0.02145 0.01526 ang. mom. [amu A/ps] :-150871.14150 93151.33183 249613.33526 kin. ener. [Kcal/mol] : 0.55594 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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)=-16712.214 E(kin)=2597.658 temperature=148.486 | | Etotal =-19309.871 grad(E)=28.206 E(BOND)=1333.213 E(ANGL)=1047.525 | | E(DIHE)=2006.676 E(IMPR)=203.932 E(VDW )=883.726 E(ELEC)=-24864.499 | | E(HARM)=0.000 E(CDIH)=8.720 E(NOE )=7.023 E(SANI)=63.813 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-16834.877 E(kin)=2676.394 temperature=152.987 | | Etotal =-19511.271 grad(E)=26.202 E(BOND)=1240.191 E(ANGL)=927.483 | | E(DIHE)=2007.925 E(IMPR)=187.396 E(VDW )=882.254 E(ELEC)=-24831.321 | | E(HARM)=0.000 E(CDIH)=7.940 E(NOE )=6.081 E(SANI)=60.779 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-16897.500 E(kin)=2652.384 temperature=151.615 | | Etotal =-19549.885 grad(E)=26.044 E(BOND)=1202.148 E(ANGL)=959.204 | | E(DIHE)=2006.307 E(IMPR)=194.124 E(VDW )=871.005 E(ELEC)=-24860.043 | | E(HARM)=0.000 E(CDIH)=6.728 E(NOE )=6.915 E(SANI)=63.728 | ------------------------------------------------------------------------------- NBONDS: found 792556 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-16947.694 E(kin)=2732.225 temperature=156.179 | | Etotal =-19679.919 grad(E)=24.961 E(BOND)=1210.047 E(ANGL)=852.253 | | E(DIHE)=2003.648 E(IMPR)=192.785 E(VDW )=860.844 E(ELEC)=-24876.849 | | E(HARM)=0.000 E(CDIH)=7.088 E(NOE )=6.654 E(SANI)=63.610 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-17004.807 E(kin)=2683.450 temperature=153.391 | | Etotal =-19688.256 grad(E)=26.167 E(BOND)=1233.719 E(ANGL)=899.751 | | E(DIHE)=2007.112 E(IMPR)=190.662 E(VDW )=865.316 E(ELEC)=-24957.276 | | E(HARM)=0.000 E(CDIH)=5.587 E(NOE )=6.280 E(SANI)=60.592 | ------------------------------------------------------------------------------- NBONDS: found 792741 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-17062.332 E(kin)=2714.089 temperature=155.142 | | Etotal =-19776.422 grad(E)=24.676 E(BOND)=1208.274 E(ANGL)=830.415 | | E(DIHE)=2007.749 E(IMPR)=188.507 E(VDW )=895.656 E(ELEC)=-24979.950 | | E(HARM)=0.000 E(CDIH)=4.902 E(NOE )=7.824 E(SANI)=60.200 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-17087.873 E(kin)=2653.886 temperature=151.701 | | Etotal =-19741.759 grad(E)=25.493 E(BOND)=1185.965 E(ANGL)=907.620 | | E(DIHE)=2012.526 E(IMPR)=182.162 E(VDW )=945.124 E(ELEC)=-25043.082 | | E(HARM)=0.000 E(CDIH)=3.939 E(NOE )=7.423 E(SANI)=56.565 | ------------------------------------------------------------------------------- NBONDS: found 793675 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-17128.187 E(kin)=2622.177 temperature=149.888 | | Etotal =-19750.364 grad(E)=25.630 E(BOND)=1211.757 E(ANGL)=877.072 | | E(DIHE)=2007.773 E(IMPR)=191.865 E(VDW )=974.797 E(ELEC)=-25087.115 | | E(HARM)=0.000 E(CDIH)=6.791 E(NOE )=9.063 E(SANI)=57.634 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-17161.349 E(kin)=2590.771 temperature=148.093 | | Etotal =-19752.120 grad(E)=26.133 E(BOND)=1267.088 E(ANGL)=888.368 | | E(DIHE)=2002.901 E(IMPR)=192.202 E(VDW )=964.408 E(ELEC)=-25135.996 | | E(HARM)=0.000 E(CDIH)=5.417 E(NOE )=5.102 E(SANI)=58.389 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 0.987285 (real) CNSsolve> if ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : -0.00805 0.00433 0.01554 ang. mom. [amu A/ps] : 123449.05772-175658.29997 -99326.46122 kin. ener. [Kcal/mol] : 0.22789 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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)=-17612.545 E(kin)=2130.140 temperature=121.762 | | Etotal =-19742.685 grad(E)=26.137 E(BOND)=1267.088 E(ANGL)=888.368 | | E(DIHE)=2002.901 E(IMPR)=192.202 E(VDW )=964.408 E(ELEC)=-25135.996 | | E(HARM)=0.000 E(CDIH)=5.417 E(NOE )=5.102 E(SANI)=67.824 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-17732.434 E(kin)=2276.150 temperature=130.109 | | Etotal =-20008.584 grad(E)=23.516 E(BOND)=1120.660 E(ANGL)=791.214 | | E(DIHE)=1995.950 E(IMPR)=170.520 E(VDW )=940.439 E(ELEC)=-25105.233 | | E(HARM)=0.000 E(CDIH)=3.348 E(NOE )=9.553 E(SANI)=64.965 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-17813.138 E(kin)=2217.617 temperature=126.763 | | Etotal =-20030.755 grad(E)=24.000 E(BOND)=1139.800 E(ANGL)=797.086 | | E(DIHE)=1994.147 E(IMPR)=164.314 E(VDW )=910.272 E(ELEC)=-25108.124 | | E(HARM)=0.000 E(CDIH)=3.144 E(NOE )=7.243 E(SANI)=61.363 | ------------------------------------------------------------------------------- NBONDS: found 794431 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-17867.337 E(kin)=2281.190 temperature=130.397 | | Etotal =-20148.527 grad(E)=22.589 E(BOND)=1113.891 E(ANGL)=711.247 | | E(DIHE)=1991.005 E(IMPR)=180.508 E(VDW )=865.820 E(ELEC)=-25084.813 | | E(HARM)=0.000 E(CDIH)=5.340 E(NOE )=7.985 E(SANI)=60.490 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-17926.924 E(kin)=2233.804 temperature=127.688 | | Etotal =-20160.727 grad(E)=23.603 E(BOND)=1108.447 E(ANGL)=778.156 | | E(DIHE)=1991.936 E(IMPR)=171.781 E(VDW )=863.091 E(ELEC)=-25146.370 | | E(HARM)=0.000 E(CDIH)=5.023 E(NOE )=6.371 E(SANI)=60.837 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-17966.637 E(kin)=2246.621 temperature=128.421 | | Etotal =-20213.257 grad(E)=22.450 E(BOND)=1096.417 E(ANGL)=723.598 | | E(DIHE)=1994.736 E(IMPR)=169.893 E(VDW )=896.606 E(ELEC)=-25174.363 | | E(HARM)=0.000 E(CDIH)=6.875 E(NOE )=7.504 E(SANI)=65.477 | ------------------------------------------------------------------------------- NBONDS: found 794625 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-17989.277 E(kin)=2209.461 temperature=126.296 | | Etotal =-20198.738 grad(E)=23.064 E(BOND)=1089.517 E(ANGL)=771.857 | | E(DIHE)=1993.904 E(IMPR)=171.565 E(VDW )=917.239 E(ELEC)=-25221.460 | | E(HARM)=0.000 E(CDIH)=6.161 E(NOE )=7.637 E(SANI)=64.844 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-18028.590 E(kin)=2212.913 temperature=126.494 | | Etotal =-20241.503 grad(E)=23.009 E(BOND)=1090.317 E(ANGL)=744.818 | | E(DIHE)=1995.435 E(IMPR)=169.670 E(VDW )=915.340 E(ELEC)=-25235.277 | | E(HARM)=0.000 E(CDIH)=4.451 E(NOE )=6.836 E(SANI)=66.907 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-18064.656 E(kin)=2164.452 temperature=123.724 | | Etotal =-20229.109 grad(E)=23.746 E(BOND)=1107.070 E(ANGL)=789.810 | | E(DIHE)=1994.018 E(IMPR)=172.075 E(VDW )=938.275 E(ELEC)=-25314.100 | | E(HARM)=0.000 E(CDIH)=7.798 E(NOE )=8.674 E(SANI)=67.272 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 0.989790 (real) CNSsolve> if ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : -0.00013 -0.01290 0.02140 ang. mom. [amu A/ps] : 85359.66835 -34190.93882 -47645.68652 kin. ener. [Kcal/mol] : 0.43779 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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)=-18487.203 E(kin)=1731.036 temperature=98.949 | | Etotal =-20218.239 grad(E)=23.750 E(BOND)=1107.070 E(ANGL)=789.810 | | E(DIHE)=1994.018 E(IMPR)=172.075 E(VDW )=938.275 E(ELEC)=-25314.100 | | E(HARM)=0.000 E(CDIH)=7.798 E(NOE )=8.674 E(SANI)=78.142 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-18610.894 E(kin)=1872.575 temperature=107.040 | | Etotal =-20483.470 grad(E)=21.422 E(BOND)=1027.353 E(ANGL)=664.098 | | E(DIHE)=1994.711 E(IMPR)=154.957 E(VDW )=873.618 E(ELEC)=-25285.674 | | E(HARM)=0.000 E(CDIH)=6.161 E(NOE )=6.698 E(SANI)=74.609 | ------------------------------------------------------------------------------- NBONDS: found 795738 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-18728.371 E(kin)=1809.406 temperature=103.429 | | Etotal =-20537.777 grad(E)=21.855 E(BOND)=1020.811 E(ANGL)=682.287 | | E(DIHE)=1991.469 E(IMPR)=149.397 E(VDW )=888.251 E(ELEC)=-25353.288 | | E(HARM)=0.000 E(CDIH)=5.074 E(NOE )=5.578 E(SANI)=72.644 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-18809.649 E(kin)=1858.306 temperature=106.224 | | Etotal =-20667.955 grad(E)=20.411 E(BOND)=1012.647 E(ANGL)=610.310 | | E(DIHE)=1988.030 E(IMPR)=152.191 E(VDW )=911.683 E(ELEC)=-25428.772 | | E(HARM)=0.000 E(CDIH)=6.897 E(NOE )=6.757 E(SANI)=72.304 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-18872.591 E(kin)=1800.061 temperature=102.895 | | Etotal =-20672.652 grad(E)=21.506 E(BOND)=1009.422 E(ANGL)=669.762 | | E(DIHE)=1986.840 E(IMPR)=153.489 E(VDW )=904.553 E(ELEC)=-25476.242 | | E(HARM)=0.000 E(CDIH)=5.568 E(NOE )=5.527 E(SANI)=68.428 | ------------------------------------------------------------------------------- NBONDS: found 796805 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-18916.699 E(kin)=1806.934 temperature=103.287 | | Etotal =-20723.633 grad(E)=20.276 E(BOND)=1007.902 E(ANGL)=612.359 | | E(DIHE)=1989.529 E(IMPR)=153.138 E(VDW )=923.255 E(ELEC)=-25493.199 | | E(HARM)=0.000 E(CDIH)=6.169 E(NOE )=8.464 E(SANI)=68.749 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-18955.674 E(kin)=1796.135 temperature=102.670 | | Etotal =-20751.809 grad(E)=20.687 E(BOND)=963.253 E(ANGL)=634.424 | | E(DIHE)=1988.992 E(IMPR)=149.880 E(VDW )=969.546 E(ELEC)=-25536.852 | | E(HARM)=0.000 E(CDIH)=4.744 E(NOE )=6.863 E(SANI)=67.341 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-18993.822 E(kin)=1766.673 temperature=100.986 | | Etotal =-20760.494 grad(E)=20.616 E(BOND)=1023.842 E(ANGL)=619.055 | | E(DIHE)=1989.680 E(IMPR)=144.123 E(VDW )=1018.873 E(ELEC)=-25635.577 | | E(HARM)=0.000 E(CDIH)=4.569 E(NOE )=6.401 E(SANI)=68.541 | ------------------------------------------------------------------------------- NBONDS: found 798271 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-19015.595 E(kin)=1705.322 temperature=97.479 | | Etotal =-20720.917 grad(E)=21.459 E(BOND)=1005.980 E(ANGL)=661.565 | | E(DIHE)=1991.942 E(IMPR)=160.597 E(VDW )=1034.339 E(ELEC)=-25654.051 | | E(HARM)=0.000 E(CDIH)=5.814 E(NOE )=6.032 E(SANI)=66.866 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 0.974791 (real) CNSsolve> if ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : 0.00600 -0.01391 -0.01112 ang. mom. [amu A/ps] : 36878.63249 -40499.36490 -2873.08910 kin. ener. [Kcal/mol] : 0.24773 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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)=-19375.983 E(kin)=1334.129 temperature=76.261 | | Etotal =-20710.112 grad(E)=21.467 E(BOND)=1005.980 E(ANGL)=661.565 | | E(DIHE)=1991.942 E(IMPR)=160.597 E(VDW )=1034.339 E(ELEC)=-25654.051 | | E(HARM)=0.000 E(CDIH)=5.814 E(NOE )=6.032 E(SANI)=77.671 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-19527.472 E(kin)=1435.259 temperature=82.042 | | Etotal =-20962.731 grad(E)=18.999 E(BOND)=957.836 E(ANGL)=559.423 | | E(DIHE)=1988.886 E(IMPR)=147.875 E(VDW )=1037.460 E(ELEC)=-25740.996 | | E(HARM)=0.000 E(CDIH)=4.697 E(NOE )=7.595 E(SANI)=74.493 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-19649.714 E(kin)=1393.537 temperature=79.657 | | Etotal =-21043.251 grad(E)=18.783 E(BOND)=896.585 E(ANGL)=564.410 | | E(DIHE)=1983.930 E(IMPR)=141.205 E(VDW )=1015.257 E(ELEC)=-25730.290 | | E(HARM)=0.000 E(CDIH)=5.414 E(NOE )=6.174 E(SANI)=74.065 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-19743.712 E(kin)=1423.465 temperature=81.368 | | Etotal =-21167.177 grad(E)=17.793 E(BOND)=933.978 E(ANGL)=504.643 | | E(DIHE)=1983.121 E(IMPR)=140.135 E(VDW )=1010.556 E(ELEC)=-25825.893 | | E(HARM)=0.000 E(CDIH)=6.433 E(NOE )=7.702 E(SANI)=72.148 | ------------------------------------------------------------------------------- NBONDS: found 798602 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-19819.554 E(kin)=1361.554 temperature=77.829 | | Etotal =-21181.108 grad(E)=18.541 E(BOND)=890.409 E(ANGL)=540.048 | | E(DIHE)=1977.933 E(IMPR)=133.859 E(VDW )=996.801 E(ELEC)=-25805.454 | | E(HARM)=0.000 E(CDIH)=5.562 E(NOE )=7.025 E(SANI)=72.709 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-19869.780 E(kin)=1372.713 temperature=78.467 | | Etotal =-21242.494 grad(E)=17.493 E(BOND)=902.352 E(ANGL)=515.338 | | E(DIHE)=1974.847 E(IMPR)=130.605 E(VDW )=1007.417 E(ELEC)=-25857.683 | | E(HARM)=0.000 E(CDIH)=5.785 E(NOE )=5.807 E(SANI)=73.037 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-19903.662 E(kin)=1338.104 temperature=76.488 | | Etotal =-21241.766 grad(E)=18.049 E(BOND)=842.568 E(ANGL)=529.794 | | E(DIHE)=1972.449 E(IMPR)=126.920 E(VDW )=1019.336 E(ELEC)=-25815.457 | | E(HARM)=0.000 E(CDIH)=5.617 E(NOE )=5.339 E(SANI)=71.667 | ------------------------------------------------------------------------------- NBONDS: found 799759 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-19929.887 E(kin)=1336.922 temperature=76.421 | | Etotal =-21266.809 grad(E)=17.565 E(BOND)=913.620 E(ANGL)=507.324 | | E(DIHE)=1974.423 E(IMPR)=125.037 E(VDW )=1020.951 E(ELEC)=-25892.301 | | E(HARM)=0.000 E(CDIH)=5.191 E(NOE )=4.737 E(SANI)=74.209 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-19944.192 E(kin)=1277.426 temperature=73.020 | | Etotal =-21221.618 grad(E)=18.553 E(BOND)=887.935 E(ANGL)=538.829 | | E(DIHE)=1972.312 E(IMPR)=131.174 E(VDW )=1055.049 E(ELEC)=-25893.962 | | E(HARM)=0.000 E(CDIH)=6.388 E(NOE )=6.398 E(SANI)=74.258 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 0.973598 (real) CNSsolve> if ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : 0.01447 -0.00782 0.00990 ang. mom. [amu A/ps] : -59984.01978 -41249.01718 43159.87249 kin. ener. [Kcal/mol] : 0.25851 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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)=-20337.077 E(kin)=872.542 temperature=49.876 | | Etotal =-21209.619 grad(E)=18.559 E(BOND)=887.935 E(ANGL)=538.829 | | E(DIHE)=1972.312 E(IMPR)=131.174 E(VDW )=1055.049 E(ELEC)=-25893.962 | | E(HARM)=0.000 E(CDIH)=6.388 E(NOE )=6.398 E(SANI)=86.257 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-20464.293 E(kin)=1008.175 temperature=57.629 | | Etotal =-21472.468 grad(E)=15.337 E(BOND)=842.206 E(ANGL)=436.727 | | E(DIHE)=1970.314 E(IMPR)=116.440 E(VDW )=1056.229 E(ELEC)=-25984.639 | | E(HARM)=0.000 E(CDIH)=3.368 E(NOE )=4.733 E(SANI)=82.152 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-20579.290 E(kin)=943.689 temperature=53.943 | | Etotal =-21522.979 grad(E)=15.794 E(BOND)=797.237 E(ANGL)=457.547 | | E(DIHE)=1972.403 E(IMPR)=115.109 E(VDW )=1056.904 E(ELEC)=-26009.028 | | E(HARM)=0.000 E(CDIH)=4.065 E(NOE )=4.900 E(SANI)=77.884 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-20670.227 E(kin)=969.147 temperature=55.398 | | Etotal =-21639.374 grad(E)=14.509 E(BOND)=807.944 E(ANGL)=418.534 | | E(DIHE)=1970.072 E(IMPR)=115.282 E(VDW )=1064.060 E(ELEC)=-26100.554 | | E(HARM)=0.000 E(CDIH)=4.831 E(NOE )=5.249 E(SANI)=75.206 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-20739.412 E(kin)=933.452 temperature=53.358 | | Etotal =-21672.864 grad(E)=14.961 E(BOND)=787.773 E(ANGL)=417.100 | | E(DIHE)=1970.899 E(IMPR)=114.637 E(VDW )=1078.841 E(ELEC)=-26130.990 | | E(HARM)=0.000 E(CDIH)=5.221 E(NOE )=5.383 E(SANI)=78.271 | ------------------------------------------------------------------------------- NBONDS: found 801138 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-20790.753 E(kin)=923.319 temperature=52.778 | | Etotal =-21714.072 grad(E)=14.287 E(BOND)=795.880 E(ANGL)=404.366 | | E(DIHE)=1969.445 E(IMPR)=115.004 E(VDW )=1111.073 E(ELEC)=-26195.781 | | E(HARM)=0.000 E(CDIH)=5.597 E(NOE )=5.463 E(SANI)=74.881 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-20821.866 E(kin)=892.451 temperature=51.014 | | Etotal =-21714.316 grad(E)=14.631 E(BOND)=771.490 E(ANGL)=423.811 | | E(DIHE)=1969.420 E(IMPR)=112.446 E(VDW )=1128.242 E(ELEC)=-26204.420 | | E(HARM)=0.000 E(CDIH)=4.210 E(NOE )=4.400 E(SANI)=76.085 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-20843.711 E(kin)=902.719 temperature=51.601 | | Etotal =-21746.430 grad(E)=14.132 E(BOND)=786.660 E(ANGL)=405.561 | | E(DIHE)=1968.450 E(IMPR)=115.346 E(VDW )=1146.773 E(ELEC)=-26255.859 | | E(HARM)=0.000 E(CDIH)=4.084 E(NOE )=6.095 E(SANI)=76.458 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-20859.986 E(kin)=840.262 temperature=48.031 | | Etotal =-21700.248 grad(E)=15.331 E(BOND)=798.286 E(ANGL)=435.631 | | E(DIHE)=1970.526 E(IMPR)=114.688 E(VDW )=1138.852 E(ELEC)=-26246.549 | | E(HARM)=0.000 E(CDIH)=5.923 E(NOE )=4.750 E(SANI)=77.643 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 0.960615 (real) CNSsolve> if ($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 5869 SELRPN: 2282 atoms have been selected out of 5869 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5869 SELRPN: 0 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 SELRPN: 134 atoms have been selected out of 5869 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5869 atoms have been selected out of 5869 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] : -3.18621 0.69624 2.02312 velocity [A/ps] : -0.00483 0.00130 -0.00491 ang. mom. [amu A/ps] : -60638.19759 -14734.87796 65141.95324 kin. ener. [Kcal/mol] : 0.03450 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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)=-21255.676 E(kin)=432.026 temperature=24.695 | | Etotal =-21687.702 grad(E)=15.339 E(BOND)=798.286 E(ANGL)=435.631 | | E(DIHE)=1970.526 E(IMPR)=114.688 E(VDW )=1138.852 E(ELEC)=-26246.549 | | E(HARM)=0.000 E(CDIH)=5.923 E(NOE )=4.750 E(SANI)=90.190 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-21379.274 E(kin)=566.852 temperature=32.402 | | Etotal =-21946.126 grad(E)=11.716 E(BOND)=715.239 E(ANGL)=343.552 | | E(DIHE)=1968.739 E(IMPR)=105.099 E(VDW )=1123.404 E(ELEC)=-26296.444 | | E(HARM)=0.000 E(CDIH)=4.618 E(NOE )=5.232 E(SANI)=84.434 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-21496.164 E(kin)=523.505 temperature=29.924 | | Etotal =-22019.668 grad(E)=11.925 E(BOND)=717.682 E(ANGL)=337.655 | | E(DIHE)=1969.354 E(IMPR)=106.656 E(VDW )=1109.187 E(ELEC)=-26351.213 | | E(HARM)=0.000 E(CDIH)=3.783 E(NOE )=3.819 E(SANI)=83.408 | ------------------------------------------------------------------------------- NBONDS: found 802606 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-21590.258 E(kin)=525.675 temperature=30.048 | | Etotal =-22115.933 grad(E)=10.803 E(BOND)=689.348 E(ANGL)=317.132 | | E(DIHE)=1967.566 E(IMPR)=100.435 E(VDW )=1117.896 E(ELEC)=-26398.808 | | E(HARM)=0.000 E(CDIH)=3.929 E(NOE )=5.156 E(SANI)=81.414 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-21655.606 E(kin)=489.203 temperature=27.964 | | Etotal =-22144.809 grad(E)=10.963 E(BOND)=693.107 E(ANGL)=314.853 | | E(DIHE)=1965.912 E(IMPR)=95.951 E(VDW )=1125.672 E(ELEC)=-26431.427 | | E(HARM)=0.000 E(CDIH)=4.658 E(NOE )=4.550 E(SANI)=81.916 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-21699.866 E(kin)=489.887 temperature=28.003 | | Etotal =-22189.754 grad(E)=10.018 E(BOND)=669.955 E(ANGL)=300.215 | | E(DIHE)=1965.135 E(IMPR)=96.299 E(VDW )=1129.687 E(ELEC)=-26441.421 | | E(HARM)=0.000 E(CDIH)=5.026 E(NOE )=4.750 E(SANI)=80.601 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-21728.193 E(kin)=449.228 temperature=25.679 | | Etotal =-22177.421 grad(E)=10.686 E(BOND)=675.929 E(ANGL)=309.323 | | E(DIHE)=1964.390 E(IMPR)=95.098 E(VDW )=1139.613 E(ELEC)=-26451.188 | | E(HARM)=0.000 E(CDIH)=4.755 E(NOE )=4.958 E(SANI)=79.700 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-21746.480 E(kin)=464.817 temperature=26.570 | | Etotal =-22211.297 grad(E)=9.972 E(BOND)=671.715 E(ANGL)=294.879 | | E(DIHE)=1964.505 E(IMPR)=93.995 E(VDW )=1153.329 E(ELEC)=-26482.265 | | E(HARM)=0.000 E(CDIH)=4.477 E(NOE )=4.787 E(SANI)=83.281 | ------------------------------------------------------------------------------- NBONDS: found 803920 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-21758.851 E(kin)=417.698 temperature=23.876 | | Etotal =-22176.549 grad(E)=11.167 E(BOND)=689.692 E(ANGL)=319.292 | | E(DIHE)=1965.014 E(IMPR)=96.901 E(VDW )=1178.409 E(ELEC)=-26520.067 | | E(HARM)=0.000 E(CDIH)=5.334 E(NOE )=5.310 E(SANI)=83.567 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.18621 0.69624 2.02312 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 $CRITICAL set to 0.955053 (real) CNSsolve> if ($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 5869 CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 17583 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22176.549 grad(E)=11.167 E(BOND)=689.692 E(ANGL)=319.292 | | E(DIHE)=1965.014 E(IMPR)=96.901 E(VDW )=1178.409 E(ELEC)=-26520.067 | | E(HARM)=0.000 E(CDIH)=5.334 E(NOE )=5.310 E(SANI)=83.567 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-22187.502 grad(E)=10.741 E(BOND)=685.469 E(ANGL)=313.490 | | E(DIHE)=1965.002 E(IMPR)=96.157 E(VDW )=1178.301 E(ELEC)=-26520.093 | | E(HARM)=0.000 E(CDIH)=5.322 E(NOE )=5.307 E(SANI)=83.544 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-22266.664 grad(E)=7.648 E(BOND)=653.825 E(ANGL)=271.685 | | E(DIHE)=1964.937 E(IMPR)=91.958 E(VDW )=1177.394 E(ELEC)=-26520.325 | | E(HARM)=0.000 E(CDIH)=5.234 E(NOE )=5.281 E(SANI)=83.348 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-22321.097 grad(E)=8.774 E(BOND)=625.883 E(ANGL)=243.639 | | E(DIHE)=1965.025 E(IMPR)=95.561 E(VDW )=1176.074 E(ELEC)=-26520.745 | | E(HARM)=0.000 E(CDIH)=5.160 E(NOE )=5.239 E(SANI)=83.065 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-22110.623 grad(E)=41.944 E(BOND)=601.364 E(ANGL)=236.898 | | E(DIHE)=1964.962 E(IMPR)=339.094 E(VDW )=1174.677 E(ELEC)=-26520.596 | | E(HARM)=0.000 E(CDIH)=5.084 E(NOE )=5.153 E(SANI)=82.741 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-22341.232 grad(E)=7.195 E(BOND)=617.167 E(ANGL)=237.711 | | E(DIHE)=1964.990 E(IMPR)=90.578 E(VDW )=1175.696 E(ELEC)=-26520.715 | | E(HARM)=0.000 E(CDIH)=5.139 E(NOE )=5.219 E(SANI)=82.982 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-22364.255 grad(E)=5.343 E(BOND)=606.521 E(ANGL)=229.214 | | E(DIHE)=1964.994 E(IMPR)=87.010 E(VDW )=1175.334 E(ELEC)=-26520.546 | | E(HARM)=0.000 E(CDIH)=5.113 E(NOE )=5.194 E(SANI)=82.911 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-22386.647 grad(E)=5.888 E(BOND)=590.207 E(ANGL)=219.723 | | E(DIHE)=1965.046 E(IMPR)=90.922 E(VDW )=1174.635 E(ELEC)=-26520.152 | | E(HARM)=0.000 E(CDIH)=5.061 E(NOE )=5.140 E(SANI)=82.772 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-22406.891 grad(E)=5.773 E(BOND)=579.004 E(ANGL)=215.016 | | E(DIHE)=1965.124 E(IMPR)=88.534 E(VDW )=1173.346 E(ELEC)=-26520.670 | | E(HARM)=0.000 E(CDIH)=5.043 E(NOE )=5.055 E(SANI)=82.657 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-22409.376 grad(E)=4.093 E(BOND)=580.472 E(ANGL)=215.064 | | E(DIHE)=1965.100 E(IMPR)=84.085 E(VDW )=1173.639 E(ELEC)=-26520.540 | | E(HARM)=0.000 E(CDIH)=5.047 E(NOE )=5.075 E(SANI)=82.682 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-22426.319 grad(E)=2.784 E(BOND)=574.240 E(ANGL)=208.980 | | E(DIHE)=1965.031 E(IMPR)=82.286 E(VDW )=1172.493 E(ELEC)=-26522.050 | | E(HARM)=0.000 E(CDIH)=5.053 E(NOE )=5.023 E(SANI)=82.626 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-22433.646 grad(E)=3.596 E(BOND)=571.509 E(ANGL)=206.661 | | E(DIHE)=1964.970 E(IMPR)=83.316 E(VDW )=1171.196 E(ELEC)=-26523.895 | | E(HARM)=0.000 E(CDIH)=5.066 E(NOE )=4.963 E(SANI)=82.568 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-22401.286 grad(E)=17.115 E(BOND)=571.859 E(ANGL)=205.333 | | E(DIHE)=1964.618 E(IMPR)=122.701 E(VDW )=1168.939 E(ELEC)=-26527.063 | | E(HARM)=0.000 E(CDIH)=4.977 E(NOE )=4.872 E(SANI)=82.477 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-22438.653 grad(E)=3.793 E(BOND)=570.381 E(ANGL)=204.906 | | E(DIHE)=1964.868 E(IMPR)=82.861 E(VDW )=1170.556 E(ELEC)=-26524.743 | | E(HARM)=0.000 E(CDIH)=5.041 E(NOE )=4.938 E(SANI)=82.540 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-22445.230 grad(E)=2.287 E(BOND)=569.134 E(ANGL)=202.813 | | E(DIHE)=1964.736 E(IMPR)=81.550 E(VDW )=1169.859 E(ELEC)=-26525.764 | | E(HARM)=0.000 E(CDIH)=4.995 E(NOE )=4.915 E(SANI)=82.533 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-22445.953 grad(E)=2.826 E(BOND)=568.935 E(ANGL)=202.417 | | E(DIHE)=1964.679 E(IMPR)=82.288 E(VDW )=1169.552 E(ELEC)=-26526.233 | | E(HARM)=0.000 E(CDIH)=4.974 E(NOE )=4.905 E(SANI)=82.531 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-22451.242 grad(E)=1.935 E(BOND)=568.289 E(ANGL)=201.622 | | E(DIHE)=1964.645 E(IMPR)=80.547 E(VDW )=1168.726 E(ELEC)=-26527.433 | | E(HARM)=0.000 E(CDIH)=4.936 E(NOE )=4.887 E(SANI)=82.540 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22451.823 grad(E)=2.485 E(BOND)=568.279 E(ANGL)=201.672 | | E(DIHE)=1964.632 E(IMPR)=80.876 E(VDW )=1168.358 E(ELEC)=-26527.983 | | E(HARM)=0.000 E(CDIH)=4.919 E(NOE )=4.878 E(SANI)=82.545 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-22455.143 grad(E)=4.799 E(BOND)=567.430 E(ANGL)=200.765 | | E(DIHE)=1964.624 E(IMPR)=82.851 E(VDW )=1167.064 E(ELEC)=-26530.180 | | E(HARM)=0.000 E(CDIH)=4.895 E(NOE )=4.856 E(SANI)=82.553 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-22455.394 grad(E)=3.765 E(BOND)=567.523 E(ANGL)=200.858 | | E(DIHE)=1964.625 E(IMPR)=81.679 E(VDW )=1167.330 E(ELEC)=-26529.720 | | E(HARM)=0.000 E(CDIH)=4.900 E(NOE )=4.861 E(SANI)=82.551 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-22461.120 grad(E)=2.473 E(BOND)=566.943 E(ANGL)=200.172 | | E(DIHE)=1964.654 E(IMPR)=80.148 E(VDW )=1166.228 E(ELEC)=-26531.551 | | E(HARM)=0.000 E(CDIH)=4.885 E(NOE )=4.844 E(SANI)=82.557 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-22464.402 grad(E)=2.386 E(BOND)=567.489 E(ANGL)=200.640 | | E(DIHE)=1964.713 E(IMPR)=80.196 E(VDW )=1164.634 E(ELEC)=-26534.330 | | E(HARM)=0.000 E(CDIH)=4.864 E(NOE )=4.819 E(SANI)=82.573 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-22470.285 grad(E)=1.738 E(BOND)=567.068 E(ANGL)=199.439 | | E(DIHE)=1964.527 E(IMPR)=79.503 E(VDW )=1163.469 E(ELEC)=-26536.433 | | E(HARM)=0.000 E(CDIH)=4.829 E(NOE )=4.806 E(SANI)=82.507 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-22474.536 grad(E)=2.158 E(BOND)=568.298 E(ANGL)=199.626 | | E(DIHE)=1964.212 E(IMPR)=80.184 E(VDW )=1161.477 E(ELEC)=-26540.279 | | E(HARM)=0.000 E(CDIH)=4.768 E(NOE )=4.783 E(SANI)=82.395 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-22471.294 grad(E)=9.158 E(BOND)=569.801 E(ANGL)=199.237 | | E(DIHE)=1964.000 E(IMPR)=91.082 E(VDW )=1159.138 E(ELEC)=-26546.246 | | E(HARM)=0.000 E(CDIH)=4.754 E(NOE )=4.762 E(SANI)=82.178 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-22477.981 grad(E)=3.635 E(BOND)=568.412 E(ANGL)=198.839 | | E(DIHE)=1964.118 E(IMPR)=81.138 E(VDW )=1160.455 E(ELEC)=-26542.778 | | E(HARM)=0.000 E(CDIH)=4.761 E(NOE )=4.773 E(SANI)=82.300 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-22482.931 grad(E)=2.137 E(BOND)=568.768 E(ANGL)=198.620 | | E(DIHE)=1964.011 E(IMPR)=80.087 E(VDW )=1159.428 E(ELEC)=-26545.570 | | E(HARM)=0.000 E(CDIH)=4.768 E(NOE )=4.764 E(SANI)=82.194 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22484.096 grad(E)=2.504 E(BOND)=569.555 E(ANGL)=199.088 | | E(DIHE)=1963.935 E(IMPR)=80.725 E(VDW )=1158.680 E(ELEC)=-26547.726 | | E(HARM)=0.000 E(CDIH)=4.775 E(NOE )=4.757 E(SANI)=82.116 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-22488.687 grad(E)=2.056 E(BOND)=569.582 E(ANGL)=198.687 | | E(DIHE)=1963.910 E(IMPR)=80.066 E(VDW )=1157.785 E(ELEC)=-26550.297 | | E(HARM)=0.000 E(CDIH)=4.811 E(NOE )=4.746 E(SANI)=82.024 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-22491.253 grad(E)=3.454 E(BOND)=570.215 E(ANGL)=198.807 | | E(DIHE)=1963.877 E(IMPR)=81.928 E(VDW )=1156.549 E(ELEC)=-26554.121 | | E(HARM)=0.000 E(CDIH)=4.867 E(NOE )=4.731 E(SANI)=81.894 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-22497.608 grad(E)=4.633 E(BOND)=571.145 E(ANGL)=199.338 | | E(DIHE)=1963.751 E(IMPR)=82.868 E(VDW )=1154.610 E(ELEC)=-26560.657 | | E(HARM)=0.000 E(CDIH)=4.949 E(NOE )=4.706 E(SANI)=81.683 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-22497.689 grad(E)=4.154 E(BOND)=570.963 E(ANGL)=199.161 | | E(DIHE)=1963.763 E(IMPR)=82.284 E(VDW )=1154.789 E(ELEC)=-26560.001 | | E(HARM)=0.000 E(CDIH)=4.940 E(NOE )=4.709 E(SANI)=81.704 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-22504.528 grad(E)=2.587 E(BOND)=571.762 E(ANGL)=200.402 | | E(DIHE)=1963.627 E(IMPR)=81.030 E(VDW )=1153.274 E(ELEC)=-26565.790 | | E(HARM)=0.000 E(CDIH)=4.982 E(NOE )=4.684 E(SANI)=81.502 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22504.555 grad(E)=2.742 E(BOND)=571.868 E(ANGL)=200.550 | | E(DIHE)=1963.618 E(IMPR)=81.243 E(VDW )=1153.184 E(ELEC)=-26566.174 | | E(HARM)=0.000 E(CDIH)=4.985 E(NOE )=4.682 E(SANI)=81.489 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-22509.727 grad(E)=2.149 E(BOND)=571.281 E(ANGL)=199.983 | | E(DIHE)=1963.498 E(IMPR)=80.447 E(VDW )=1152.685 E(ELEC)=-26568.629 | | E(HARM)=0.000 E(CDIH)=4.941 E(NOE )=4.670 E(SANI)=81.397 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-22516.132 grad(E)=2.511 E(BOND)=572.190 E(ANGL)=201.145 | | E(DIHE)=1963.170 E(IMPR)=80.855 E(VDW )=1151.615 E(ELEC)=-26575.712 | | E(HARM)=0.000 E(CDIH)=4.819 E(NOE )=4.639 E(SANI)=81.147 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22516.063 grad(E)=7.702 E(BOND)=573.540 E(ANGL)=200.424 | | E(DIHE)=1963.075 E(IMPR)=88.258 E(VDW )=1151.027 E(ELEC)=-26582.734 | | E(HARM)=0.000 E(CDIH)=4.755 E(NOE )=4.593 E(SANI)=80.999 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-22520.950 grad(E)=3.642 E(BOND)=572.255 E(ANGL)=200.193 | | E(DIHE)=1963.117 E(IMPR)=81.010 E(VDW )=1151.227 E(ELEC)=-26579.221 | | E(HARM)=0.000 E(CDIH)=4.785 E(NOE )=4.615 E(SANI)=81.070 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-22525.328 grad(E)=2.809 E(BOND)=572.841 E(ANGL)=199.453 | | E(DIHE)=1962.938 E(IMPR)=80.694 E(VDW )=1150.987 E(ELEC)=-26582.624 | | E(HARM)=0.000 E(CDIH)=4.777 E(NOE )=4.590 E(SANI)=81.015 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-22525.365 grad(E)=2.560 E(BOND)=572.740 E(ANGL)=199.455 | | E(DIHE)=1962.952 E(IMPR)=80.440 E(VDW )=1151.000 E(ELEC)=-26582.340 | | E(HARM)=0.000 E(CDIH)=4.778 E(NOE )=4.592 E(SANI)=81.019 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0000 ----------------------- | Etotal =-22528.614 grad(E)=1.599 E(BOND)=572.724 E(ANGL)=198.880 | | E(DIHE)=1962.897 E(IMPR)=79.330 E(VDW )=1150.855 E(ELEC)=-26583.662 | | E(HARM)=0.000 E(CDIH)=4.791 E(NOE )=4.579 E(SANI)=80.992 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22529.718 grad(E)=1.839 E(BOND)=573.011 E(ANGL)=198.716 | | E(DIHE)=1962.844 E(IMPR)=79.621 E(VDW )=1150.750 E(ELEC)=-26584.999 | | E(HARM)=0.000 E(CDIH)=4.805 E(NOE )=4.566 E(SANI)=80.967 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-22533.151 grad(E)=1.528 E(BOND)=572.186 E(ANGL)=197.937 | | E(DIHE)=1962.791 E(IMPR)=79.154 E(VDW )=1150.648 E(ELEC)=-26586.117 | | E(HARM)=0.000 E(CDIH)=4.815 E(NOE )=4.552 E(SANI)=80.883 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-22534.690 grad(E)=2.496 E(BOND)=571.739 E(ANGL)=197.821 | | E(DIHE)=1962.733 E(IMPR)=79.799 E(VDW )=1150.588 E(ELEC)=-26587.514 | | E(HARM)=0.000 E(CDIH)=4.830 E(NOE )=4.534 E(SANI)=80.781 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0001 ----------------------- | Etotal =-22531.282 grad(E)=7.244 E(BOND)=571.102 E(ANGL)=197.962 | | E(DIHE)=1962.716 E(IMPR)=86.539 E(VDW )=1150.616 E(ELEC)=-26590.113 | | E(HARM)=0.000 E(CDIH)=4.831 E(NOE )=4.506 E(SANI)=80.559 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-22536.541 grad(E)=2.231 E(BOND)=571.276 E(ANGL)=197.592 | | E(DIHE)=1962.725 E(IMPR)=79.730 E(VDW )=1150.570 E(ELEC)=-26588.484 | | E(HARM)=0.000 E(CDIH)=4.830 E(NOE )=4.523 E(SANI)=80.697 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0000 ----------------------- | Etotal =-22539.158 grad(E)=1.803 E(BOND)=570.560 E(ANGL)=197.199 | | E(DIHE)=1962.687 E(IMPR)=79.320 E(VDW )=1150.538 E(ELEC)=-26589.405 | | E(HARM)=0.000 E(CDIH)=4.822 E(NOE )=4.513 E(SANI)=80.608 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-22543.253 grad(E)=1.876 E(BOND)=569.664 E(ANGL)=197.539 | | E(DIHE)=1962.577 E(IMPR)=79.460 E(VDW )=1150.610 E(ELEC)=-26592.679 | | E(HARM)=0.000 E(CDIH)=4.798 E(NOE )=4.481 E(SANI)=80.297 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22546.384 grad(E)=3.928 E(BOND)=568.762 E(ANGL)=197.215 | | E(DIHE)=1962.371 E(IMPR)=81.415 E(VDW )=1150.681 E(ELEC)=-26596.220 | | E(HARM)=0.000 E(CDIH)=4.851 E(NOE )=4.444 E(SANI)=80.096 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-22546.773 grad(E)=2.922 E(BOND)=568.802 E(ANGL)=197.078 | | E(DIHE)=1962.420 E(IMPR)=80.188 E(VDW )=1150.640 E(ELEC)=-26595.337 | | E(HARM)=0.000 E(CDIH)=4.837 E(NOE )=4.453 E(SANI)=80.146 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0000 ----------------------- | Etotal =-22549.259 grad(E)=2.937 E(BOND)=568.655 E(ANGL)=197.548 | | E(DIHE)=1962.208 E(IMPR)=80.414 E(VDW )=1150.755 E(ELEC)=-26598.156 | | E(HARM)=0.000 E(CDIH)=4.877 E(NOE )=4.425 E(SANI)=80.015 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-22549.494 grad(E)=2.185 E(BOND)=568.580 E(ANGL)=197.306 | | E(DIHE)=1962.255 E(IMPR)=79.822 E(VDW )=1150.717 E(ELEC)=-26597.516 | | E(HARM)=0.000 E(CDIH)=4.867 E(NOE )=4.431 E(SANI)=80.044 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0000 ----------------------- | Etotal =-22551.650 grad(E)=1.365 E(BOND)=568.353 E(ANGL)=197.315 | | E(DIHE)=1962.208 E(IMPR)=79.122 E(VDW )=1150.802 E(ELEC)=-26598.731 | | E(HARM)=0.000 E(CDIH)=4.868 E(NOE )=4.420 E(SANI)=79.993 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-22552.156 grad(E)=1.673 E(BOND)=568.320 E(ANGL)=197.483 | | E(DIHE)=1962.173 E(IMPR)=79.417 E(VDW )=1150.886 E(ELEC)=-26599.669 | | E(HARM)=0.000 E(CDIH)=4.868 E(NOE )=4.412 E(SANI)=79.954 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-22554.699 grad(E)=1.264 E(BOND)=567.768 E(ANGL)=196.929 | | E(DIHE)=1962.123 E(IMPR)=78.968 E(VDW )=1151.099 E(ELEC)=-26600.729 | | E(HARM)=0.000 E(CDIH)=4.831 E(NOE )=4.405 E(SANI)=79.907 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-22556.684 grad(E)=1.656 E(BOND)=567.624 E(ANGL)=196.970 | | E(DIHE)=1962.039 E(IMPR)=78.909 E(VDW )=1151.603 E(ELEC)=-26602.805 | | E(HARM)=0.000 E(CDIH)=4.764 E(NOE )=4.393 E(SANI)=79.819 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-22553.461 grad(E)=7.551 E(BOND)=567.111 E(ANGL)=196.783 | | E(DIHE)=1961.721 E(IMPR)=86.229 E(VDW )=1152.321 E(ELEC)=-26606.513 | | E(HARM)=0.000 E(CDIH)=4.775 E(NOE )=4.385 E(SANI)=79.727 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-22558.309 grad(E)=2.596 E(BOND)=567.212 E(ANGL)=196.610 | | E(DIHE)=1961.919 E(IMPR)=79.338 E(VDW )=1151.836 E(ELEC)=-26604.166 | | E(HARM)=0.000 E(CDIH)=4.767 E(NOE )=4.390 E(SANI)=79.784 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0000 ----------------------- | Etotal =-22560.934 grad(E)=1.746 E(BOND)=566.886 E(ANGL)=196.233 | | E(DIHE)=1961.765 E(IMPR)=78.830 E(VDW )=1152.082 E(ELEC)=-26605.660 | | E(HARM)=0.000 E(CDIH)=4.781 E(NOE )=4.389 E(SANI)=79.759 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-22562.544 grad(E)=1.711 E(BOND)=567.000 E(ANGL)=196.450 | | E(DIHE)=1961.530 E(IMPR)=79.062 E(VDW )=1152.553 E(ELEC)=-26608.057 | | E(HARM)=0.000 E(CDIH)=4.806 E(NOE )=4.390 E(SANI)=79.722 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-22565.101 grad(E)=1.642 E(BOND)=566.848 E(ANGL)=195.966 | | E(DIHE)=1961.518 E(IMPR)=78.722 E(VDW )=1152.871 E(ELEC)=-26609.901 | | E(HARM)=0.000 E(CDIH)=4.792 E(NOE )=4.395 E(SANI)=79.688 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-22565.673 grad(E)=2.531 E(BOND)=566.931 E(ANGL)=195.845 | | E(DIHE)=1961.513 E(IMPR)=79.330 E(VDW )=1153.138 E(ELEC)=-26611.275 | | E(HARM)=0.000 E(CDIH)=4.782 E(NOE )=4.399 E(SANI)=79.663 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-22567.343 grad(E)=3.358 E(BOND)=567.530 E(ANGL)=195.882 | | E(DIHE)=1961.417 E(IMPR)=80.175 E(VDW )=1153.787 E(ELEC)=-26614.874 | | E(HARM)=0.000 E(CDIH)=4.732 E(NOE )=4.411 E(SANI)=79.598 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-22567.807 grad(E)=2.163 E(BOND)=567.226 E(ANGL)=195.735 | | E(DIHE)=1961.445 E(IMPR)=79.180 E(VDW )=1153.565 E(ELEC)=-26613.731 | | E(HARM)=0.000 E(CDIH)=4.747 E(NOE )=4.407 E(SANI)=79.618 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0000 ----------------------- | Etotal =-22570.035 grad(E)=1.325 E(BOND)=567.586 E(ANGL)=195.547 | | E(DIHE)=1961.382 E(IMPR)=78.573 E(VDW )=1153.839 E(ELEC)=-26615.674 | | E(HARM)=0.000 E(CDIH)=4.708 E(NOE )=4.415 E(SANI)=79.588 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-22570.566 grad(E)=1.588 E(BOND)=568.040 E(ANGL)=195.619 | | E(DIHE)=1961.335 E(IMPR)=78.887 E(VDW )=1154.077 E(ELEC)=-26617.190 | | E(HARM)=0.000 E(CDIH)=4.678 E(NOE )=4.421 E(SANI)=79.566 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-22572.910 grad(E)=1.153 E(BOND)=568.408 E(ANGL)=195.453 | | E(DIHE)=1961.211 E(IMPR)=78.620 E(VDW )=1154.258 E(ELEC)=-26619.484 | | E(HARM)=0.000 E(CDIH)=4.650 E(NOE )=4.427 E(SANI)=79.547 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-22574.341 grad(E)=1.459 E(BOND)=569.611 E(ANGL)=195.974 | | E(DIHE)=1961.025 E(IMPR)=79.022 E(VDW )=1154.615 E(ELEC)=-26623.152 | | E(HARM)=0.000 E(CDIH)=4.607 E(NOE )=4.437 E(SANI)=79.520 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22576.969 grad(E)=3.061 E(BOND)=570.771 E(ANGL)=196.086 | | E(DIHE)=1960.966 E(IMPR)=79.979 E(VDW )=1154.941 E(ELEC)=-26628.362 | | E(HARM)=0.000 E(CDIH)=4.644 E(NOE )=4.437 E(SANI)=79.570 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-22577.043 grad(E)=2.626 E(BOND)=570.532 E(ANGL)=195.978 | | E(DIHE)=1960.973 E(IMPR)=79.576 E(VDW )=1154.885 E(ELEC)=-26627.624 | | E(HARM)=0.000 E(CDIH)=4.638 E(NOE )=4.437 E(SANI)=79.562 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0000 ----------------------- | Etotal =-22579.185 grad(E)=2.324 E(BOND)=571.941 E(ANGL)=196.568 | | E(DIHE)=1960.940 E(IMPR)=79.423 E(VDW )=1155.272 E(ELEC)=-26632.044 | | E(HARM)=0.000 E(CDIH)=4.671 E(NOE )=4.434 E(SANI)=79.610 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-22579.281 grad(E)=1.885 E(BOND)=571.635 E(ANGL)=196.387 | | E(DIHE)=1960.945 E(IMPR)=79.141 E(VDW )=1155.197 E(ELEC)=-26631.286 | | E(HARM)=0.000 E(CDIH)=4.665 E(NOE )=4.435 E(SANI)=79.601 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0000 ----------------------- | Etotal =-22581.030 grad(E)=1.326 E(BOND)=572.005 E(ANGL)=196.213 | | E(DIHE)=1960.893 E(IMPR)=78.671 E(VDW )=1155.449 E(ELEC)=-26632.972 | | E(HARM)=0.000 E(CDIH)=4.656 E(NOE )=4.431 E(SANI)=79.624 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22581.758 grad(E)=1.757 E(BOND)=572.619 E(ANGL)=196.191 | | E(DIHE)=1960.834 E(IMPR)=79.062 E(VDW )=1155.775 E(ELEC)=-26634.965 | | E(HARM)=0.000 E(CDIH)=4.645 E(NOE )=4.428 E(SANI)=79.653 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-22584.525 grad(E)=1.423 E(BOND)=573.252 E(ANGL)=195.725 | | E(DIHE)=1960.697 E(IMPR)=78.529 E(VDW )=1156.441 E(ELEC)=-26637.857 | | E(HARM)=0.000 E(CDIH)=4.582 E(NOE )=4.417 E(SANI)=79.691 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-22584.794 grad(E)=1.853 E(BOND)=573.735 E(ANGL)=195.791 | | E(DIHE)=1960.641 E(IMPR)=78.695 E(VDW )=1156.747 E(ELEC)=-26639.079 | | E(HARM)=0.000 E(CDIH)=4.555 E(NOE )=4.413 E(SANI)=79.708 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-22579.822 grad(E)=6.941 E(BOND)=575.029 E(ANGL)=196.188 | | E(DIHE)=1960.363 E(IMPR)=85.233 E(VDW )=1157.790 E(ELEC)=-26643.055 | | E(HARM)=0.000 E(CDIH)=4.480 E(NOE )=4.387 E(SANI)=79.762 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-22585.628 grad(E)=1.431 E(BOND)=573.976 E(ANGL)=195.765 | | E(DIHE)=1960.563 E(IMPR)=78.563 E(VDW )=1157.018 E(ELEC)=-26640.174 | | E(HARM)=0.000 E(CDIH)=4.535 E(NOE )=4.405 E(SANI)=79.722 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0000 ----------------------- | Etotal =-22586.512 grad(E)=1.222 E(BOND)=573.862 E(ANGL)=195.622 | | E(DIHE)=1960.557 E(IMPR)=78.415 E(VDW )=1157.136 E(ELEC)=-26640.760 | | E(HARM)=0.000 E(CDIH)=4.528 E(NOE )=4.398 E(SANI)=79.730 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-22588.459 grad(E)=1.246 E(BOND)=574.028 E(ANGL)=195.866 | | E(DIHE)=1960.538 E(IMPR)=78.298 E(VDW )=1157.778 E(ELEC)=-26643.602 | | E(HARM)=0.000 E(CDIH)=4.501 E(NOE )=4.363 E(SANI)=79.770 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-22591.079 grad(E)=1.513 E(BOND)=573.537 E(ANGL)=195.305 | | E(DIHE)=1960.439 E(IMPR)=78.309 E(VDW )=1158.668 E(ELEC)=-26645.921 | | E(HARM)=0.000 E(CDIH)=4.441 E(NOE )=4.326 E(SANI)=79.818 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-22591.252 grad(E)=1.948 E(BOND)=573.527 E(ANGL)=195.308 | | E(DIHE)=1960.409 E(IMPR)=78.638 E(VDW )=1158.983 E(ELEC)=-26646.688 | | E(HARM)=0.000 E(CDIH)=4.422 E(NOE )=4.314 E(SANI)=79.834 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-22590.791 grad(E)=4.476 E(BOND)=573.791 E(ANGL)=195.606 | | E(DIHE)=1960.251 E(IMPR)=80.570 E(VDW )=1160.346 E(ELEC)=-26649.890 | | E(HARM)=0.000 E(CDIH)=4.349 E(NOE )=4.270 E(SANI)=79.916 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-22592.542 grad(E)=1.822 E(BOND)=573.510 E(ANGL)=195.263 | | E(DIHE)=1960.334 E(IMPR)=78.376 E(VDW )=1159.592 E(ELEC)=-26648.168 | | E(HARM)=0.000 E(CDIH)=4.387 E(NOE )=4.293 E(SANI)=79.871 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0000 ----------------------- | Etotal =-22594.127 grad(E)=1.208 E(BOND)=573.349 E(ANGL)=195.256 | | E(DIHE)=1960.243 E(IMPR)=77.973 E(VDW )=1160.100 E(ELEC)=-26649.585 | | E(HARM)=0.000 E(CDIH)=4.365 E(NOE )=4.277 E(SANI)=79.896 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-22594.459 grad(E)=1.546 E(BOND)=573.340 E(ANGL)=195.374 | | E(DIHE)=1960.180 E(IMPR)=78.233 E(VDW )=1160.478 E(ELEC)=-26650.593 | | E(HARM)=0.000 E(CDIH)=4.348 E(NOE )=4.265 E(SANI)=79.915 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0001 ----------------------- | Etotal =-22596.433 grad(E)=1.100 E(BOND)=573.092 E(ANGL)=195.430 | | E(DIHE)=1960.169 E(IMPR)=77.778 E(VDW )=1161.008 E(ELEC)=-26652.418 | | E(HARM)=0.000 E(CDIH)=4.332 E(NOE )=4.252 E(SANI)=79.925 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-22596.933 grad(E)=1.475 E(BOND)=573.135 E(ANGL)=195.772 | | E(DIHE)=1960.162 E(IMPR)=77.939 E(VDW )=1161.471 E(ELEC)=-26653.907 | | E(HARM)=0.000 E(CDIH)=4.320 E(NOE )=4.241 E(SANI)=79.935 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0001 ----------------------- | Etotal =-22595.773 grad(E)=5.018 E(BOND)=572.768 E(ANGL)=196.092 | | E(DIHE)=1960.160 E(IMPR)=80.943 E(VDW )=1162.421 E(ELEC)=-26656.539 | | E(HARM)=0.000 E(CDIH)=4.289 E(NOE )=4.230 E(SANI)=79.864 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-22597.818 grad(E)=1.829 E(BOND)=572.894 E(ANGL)=195.791 | | E(DIHE)=1960.160 E(IMPR)=78.005 E(VDW )=1161.834 E(ELEC)=-26654.952 | | E(HARM)=0.000 E(CDIH)=4.307 E(NOE )=4.236 E(SANI)=79.906 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0000 ----------------------- | Etotal =-22599.225 grad(E)=1.212 E(BOND)=572.519 E(ANGL)=195.700 | | E(DIHE)=1960.166 E(IMPR)=77.696 E(VDW )=1162.218 E(ELEC)=-26655.906 | | E(HARM)=0.000 E(CDIH)=4.293 E(NOE )=4.234 E(SANI)=79.856 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-22599.975 grad(E)=1.182 E(BOND)=572.239 E(ANGL)=195.879 | | E(DIHE)=1960.179 E(IMPR)=77.915 E(VDW )=1162.802 E(ELEC)=-26657.276 | | E(HARM)=0.000 E(CDIH)=4.272 E(NOE )=4.231 E(SANI)=79.784 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0001 ----------------------- | Etotal =-22601.330 grad(E)=0.917 E(BOND)=571.718 E(ANGL)=195.481 | | E(DIHE)=1960.136 E(IMPR)=77.868 E(VDW )=1163.162 E(ELEC)=-26657.901 | | E(HARM)=0.000 E(CDIH)=4.249 E(NOE )=4.234 E(SANI)=79.724 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-22602.109 grad(E)=1.293 E(BOND)=571.265 E(ANGL)=195.304 | | E(DIHE)=1960.075 E(IMPR)=78.270 E(VDW )=1163.745 E(ELEC)=-26658.856 | | E(HARM)=0.000 E(CDIH)=4.215 E(NOE )=4.241 E(SANI)=79.634 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-22601.403 grad(E)=3.797 E(BOND)=570.879 E(ANGL)=194.848 | | E(DIHE)=1959.985 E(IMPR)=80.755 E(VDW )=1164.609 E(ELEC)=-26660.462 | | E(HARM)=0.000 E(CDIH)=4.174 E(NOE )=4.258 E(SANI)=79.551 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-22603.024 grad(E)=1.508 E(BOND)=570.989 E(ANGL)=194.991 | | E(DIHE)=1960.035 E(IMPR)=78.362 E(VDW )=1164.102 E(ELEC)=-26659.545 | | E(HARM)=0.000 E(CDIH)=4.197 E(NOE )=4.248 E(SANI)=79.598 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0000 ----------------------- | Etotal =-22603.941 grad(E)=1.519 E(BOND)=570.827 E(ANGL)=194.574 | | E(DIHE)=1959.982 E(IMPR)=78.602 E(VDW )=1164.422 E(ELEC)=-26660.372 | | E(HARM)=0.000 E(CDIH)=4.180 E(NOE )=4.257 E(SANI)=79.586 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-22603.941 grad(E)=1.521 E(BOND)=570.827 E(ANGL)=194.574 | | E(DIHE)=1959.982 E(IMPR)=78.603 E(VDW )=1164.422 E(ELEC)=-26660.373 | | E(HARM)=0.000 E(CDIH)=4.180 E(NOE )=4.257 E(SANI)=79.586 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0000 ----------------------- | Etotal =-22605.307 grad(E)=0.968 E(BOND)=570.760 E(ANGL)=194.290 | | E(DIHE)=1959.961 E(IMPR)=78.363 E(VDW )=1164.715 E(ELEC)=-26661.407 | | E(HARM)=0.000 E(CDIH)=4.163 E(NOE )=4.266 E(SANI)=79.585 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-22605.739 grad(E)=1.091 E(BOND)=570.910 E(ANGL)=194.280 | | E(DIHE)=1959.942 E(IMPR)=78.508 E(VDW )=1165.018 E(ELEC)=-26662.402 | | E(HARM)=0.000 E(CDIH)=4.146 E(NOE )=4.275 E(SANI)=79.584 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-22606.622 grad(E)=1.855 E(BOND)=570.883 E(ANGL)=194.139 | | E(DIHE)=1959.917 E(IMPR)=78.861 E(VDW )=1165.379 E(ELEC)=-26663.772 | | E(HARM)=0.000 E(CDIH)=4.115 E(NOE )=4.280 E(SANI)=79.575 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-22606.622 grad(E)=1.880 E(BOND)=570.884 E(ANGL)=194.139 | | E(DIHE)=1959.916 E(IMPR)=78.875 E(VDW )=1165.384 E(ELEC)=-26663.791 | | E(HARM)=0.000 E(CDIH)=4.115 E(NOE )=4.281 E(SANI)=79.575 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0000 ----------------------- | Etotal =-22607.846 grad(E)=0.985 E(BOND)=571.038 E(ANGL)=194.196 | | E(DIHE)=1959.937 E(IMPR)=78.469 E(VDW )=1165.772 E(ELEC)=-26665.203 | | E(HARM)=0.000 E(CDIH)=4.087 E(NOE )=4.286 E(SANI)=79.572 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-22608.058 grad(E)=1.008 E(BOND)=571.254 E(ANGL)=194.407 | | E(DIHE)=1959.951 E(IMPR)=78.458 E(VDW )=1166.026 E(ELEC)=-26666.086 | | E(HARM)=0.000 E(CDIH)=4.070 E(NOE )=4.289 E(SANI)=79.571 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0000 ----------------------- | Etotal =-22608.732 grad(E)=0.867 E(BOND)=571.356 E(ANGL)=194.242 | | E(DIHE)=1959.926 E(IMPR)=78.367 E(VDW )=1166.180 E(ELEC)=-26666.755 | | E(HARM)=0.000 E(CDIH)=4.079 E(NOE )=4.289 E(SANI)=79.584 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-22609.969 grad(E)=1.180 E(BOND)=572.232 E(ANGL)=194.161 | | E(DIHE)=1959.832 E(IMPR)=78.413 E(VDW )=1166.858 E(ELEC)=-26669.514 | | E(HARM)=0.000 E(CDIH)=4.117 E(NOE )=4.288 E(SANI)=79.644 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22610.040 grad(E)=3.307 E(BOND)=572.973 E(ANGL)=194.227 | | E(DIHE)=1959.834 E(IMPR)=79.820 E(VDW )=1167.780 E(ELEC)=-26672.681 | | E(HARM)=0.000 E(CDIH)=4.094 E(NOE )=4.275 E(SANI)=79.639 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-22610.943 grad(E)=1.620 E(BOND)=572.511 E(ANGL)=194.082 | | E(DIHE)=1959.831 E(IMPR)=78.420 E(VDW )=1167.313 E(ELEC)=-26671.128 | | E(HARM)=0.000 E(CDIH)=4.105 E(NOE )=4.281 E(SANI)=79.640 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0000 ----------------------- | Etotal =-22611.891 grad(E)=1.461 E(BOND)=572.668 E(ANGL)=194.080 | | E(DIHE)=1959.818 E(IMPR)=78.465 E(VDW )=1167.786 E(ELEC)=-26672.668 | | E(HARM)=0.000 E(CDIH)=4.077 E(NOE )=4.271 E(SANI)=79.611 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-22611.892 grad(E)=1.426 E(BOND)=572.661 E(ANGL)=194.077 | | E(DIHE)=1959.818 E(IMPR)=78.447 E(VDW )=1167.774 E(ELEC)=-26672.629 | | E(HARM)=0.000 E(CDIH)=4.078 E(NOE )=4.271 E(SANI)=79.612 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0000 ----------------------- | Etotal =-22612.985 grad(E)=0.936 E(BOND)=572.679 E(ANGL)=193.994 | | E(DIHE)=1959.804 E(IMPR)=78.165 E(VDW )=1168.149 E(ELEC)=-26673.666 | | E(HARM)=0.000 E(CDIH)=4.051 E(NOE )=4.263 E(SANI)=79.575 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-22613.359 grad(E)=1.097 E(BOND)=572.845 E(ANGL)=194.093 | | E(DIHE)=1959.792 E(IMPR)=78.267 E(VDW )=1168.549 E(ELEC)=-26674.724 | | E(HARM)=0.000 E(CDIH)=4.025 E(NOE )=4.254 E(SANI)=79.539 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0001 ----------------------- | Etotal =-22614.355 grad(E)=1.555 E(BOND)=572.785 E(ANGL)=193.635 | | E(DIHE)=1959.788 E(IMPR)=78.555 E(VDW )=1168.975 E(ELEC)=-26675.883 | | E(HARM)=0.000 E(CDIH)=4.033 E(NOE )=4.245 E(SANI)=79.513 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-22614.396 grad(E)=1.909 E(BOND)=572.799 E(ANGL)=193.558 | | E(DIHE)=1959.788 E(IMPR)=78.763 E(VDW )=1169.085 E(ELEC)=-26676.174 | | E(HARM)=0.000 E(CDIH)=4.035 E(NOE )=4.243 E(SANI)=79.507 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0000 ----------------------- | Etotal =-22615.633 grad(E)=0.895 E(BOND)=572.926 E(ANGL)=193.260 | | E(DIHE)=1959.788 E(IMPR)=78.658 E(VDW )=1169.645 E(ELEC)=-26677.682 | | E(HARM)=0.000 E(CDIH)=4.056 E(NOE )=4.232 E(SANI)=79.485 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-22615.681 grad(E)=0.981 E(BOND)=573.004 E(ANGL)=193.249 | | E(DIHE)=1959.789 E(IMPR)=78.765 E(VDW )=1169.784 E(ELEC)=-26678.041 | | E(HARM)=0.000 E(CDIH)=4.061 E(NOE )=4.229 E(SANI)=79.480 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0000 ----------------------- | Etotal =-22616.218 grad(E)=0.818 E(BOND)=573.025 E(ANGL)=193.095 | | E(DIHE)=1959.775 E(IMPR)=78.740 E(VDW )=1169.935 E(ELEC)=-26678.577 | | E(HARM)=0.000 E(CDIH)=4.065 E(NOE )=4.227 E(SANI)=79.496 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-22616.893 grad(E)=1.174 E(BOND)=573.263 E(ANGL)=192.885 | | E(DIHE)=1959.739 E(IMPR)=79.124 E(VDW )=1170.399 E(ELEC)=-26680.151 | | E(HARM)=0.000 E(CDIH)=4.078 E(NOE )=4.222 E(SANI)=79.547 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-22617.929 grad(E)=1.190 E(BOND)=573.586 E(ANGL)=192.991 | | E(DIHE)=1959.683 E(IMPR)=79.225 E(VDW )=1171.078 E(ELEC)=-26682.407 | | E(HARM)=0.000 E(CDIH)=4.078 E(NOE )=4.216 E(SANI)=79.621 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-22617.951 grad(E)=1.043 E(BOND)=573.521 E(ANGL)=192.948 | | E(DIHE)=1959.689 E(IMPR)=79.117 E(VDW )=1170.989 E(ELEC)=-26682.121 | | E(HARM)=0.000 E(CDIH)=4.078 E(NOE )=4.217 E(SANI)=79.611 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-22619.013 grad(E)=1.222 E(BOND)=573.432 E(ANGL)=192.987 | | E(DIHE)=1959.677 E(IMPR)=79.013 E(VDW )=1171.541 E(ELEC)=-26683.590 | | E(HARM)=0.000 E(CDIH)=4.071 E(NOE )=4.212 E(SANI)=79.643 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-22619.119 grad(E)=1.660 E(BOND)=573.465 E(ANGL)=193.095 | | E(DIHE)=1959.673 E(IMPR)=79.147 E(VDW )=1171.787 E(ELEC)=-26684.222 | | E(HARM)=0.000 E(CDIH)=4.068 E(NOE )=4.211 E(SANI)=79.657 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-22619.543 grad(E)=1.832 E(BOND)=573.573 E(ANGL)=193.675 | | E(DIHE)=1959.650 E(IMPR)=79.204 E(VDW )=1172.630 E(ELEC)=-26686.245 | | E(HARM)=0.000 E(CDIH)=4.068 E(NOE )=4.202 E(SANI)=79.700 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-22619.833 grad(E)=0.963 E(BOND)=573.477 E(ANGL)=193.383 | | E(DIHE)=1959.658 E(IMPR)=78.856 E(VDW )=1172.295 E(ELEC)=-26685.459 | | E(HARM)=0.000 E(CDIH)=4.068 E(NOE )=4.205 E(SANI)=79.683 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-22620.243 grad(E)=0.859 E(BOND)=573.339 E(ANGL)=193.329 | | E(DIHE)=1959.650 E(IMPR)=78.779 E(VDW )=1172.442 E(ELEC)=-26685.755 | | E(HARM)=0.000 E(CDIH)=4.075 E(NOE )=4.203 E(SANI)=79.695 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-22621.413 grad(E)=1.142 E(BOND)=572.891 E(ANGL)=193.517 | | E(DIHE)=1959.608 E(IMPR)=78.677 E(VDW )=1173.392 E(ELEC)=-26687.578 | | E(HARM)=0.000 E(CDIH)=4.120 E(NOE )=4.190 E(SANI)=79.770 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-22618.381 grad(E)=5.460 E(BOND)=572.515 E(ANGL)=193.702 | | E(DIHE)=1959.553 E(IMPR)=82.414 E(VDW )=1174.656 E(ELEC)=-26689.380 | | E(HARM)=0.000 E(CDIH)=4.160 E(NOE )=4.177 E(SANI)=79.824 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-22621.816 grad(E)=1.176 E(BOND)=572.727 E(ANGL)=193.487 | | E(DIHE)=1959.593 E(IMPR)=78.612 E(VDW )=1173.704 E(ELEC)=-26688.038 | | E(HARM)=0.000 E(CDIH)=4.130 E(NOE )=4.187 E(SANI)=79.783 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0000 ----------------------- | Etotal =-22622.471 grad(E)=0.875 E(BOND)=572.476 E(ANGL)=193.310 | | E(DIHE)=1959.581 E(IMPR)=78.482 E(VDW )=1174.055 E(ELEC)=-26688.476 | | E(HARM)=0.000 E(CDIH)=4.136 E(NOE )=4.183 E(SANI)=79.783 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-22622.890 grad(E)=1.108 E(BOND)=572.198 E(ANGL)=193.197 | | E(DIHE)=1959.563 E(IMPR)=78.594 E(VDW )=1174.654 E(ELEC)=-26689.203 | | E(HARM)=0.000 E(CDIH)=4.146 E(NOE )=4.177 E(SANI)=79.785 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-22623.875 grad(E)=0.938 E(BOND)=571.877 E(ANGL)=193.026 | | E(DIHE)=1959.519 E(IMPR)=78.389 E(VDW )=1175.623 E(ELEC)=-26690.402 | | E(HARM)=0.000 E(CDIH)=4.162 E(NOE )=4.173 E(SANI)=79.760 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-22623.877 grad(E)=0.976 E(BOND)=571.869 E(ANGL)=193.026 | | E(DIHE)=1959.517 E(IMPR)=78.408 E(VDW )=1175.670 E(ELEC)=-26690.460 | | E(HARM)=0.000 E(CDIH)=4.163 E(NOE )=4.173 E(SANI)=79.759 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0001 ----------------------- | Etotal =-22624.911 grad(E)=0.808 E(BOND)=571.659 E(ANGL)=192.892 | | E(DIHE)=1959.528 E(IMPR)=78.361 E(VDW )=1176.443 E(ELEC)=-26691.890 | | E(HARM)=0.000 E(CDIH)=4.184 E(NOE )=4.175 E(SANI)=79.737 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-22625.101 grad(E)=1.108 E(BOND)=571.656 E(ANGL)=192.973 | | E(DIHE)=1959.538 E(IMPR)=78.494 E(VDW )=1176.960 E(ELEC)=-26692.820 | | E(HARM)=0.000 E(CDIH)=4.198 E(NOE )=4.176 E(SANI)=79.724 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-22622.891 grad(E)=4.632 E(BOND)=571.972 E(ANGL)=193.395 | | E(DIHE)=1959.497 E(IMPR)=81.393 E(VDW )=1178.356 E(ELEC)=-26695.653 | | E(HARM)=0.000 E(CDIH)=4.218 E(NOE )=4.187 E(SANI)=79.744 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-22625.423 grad(E)=0.990 E(BOND)=571.686 E(ANGL)=193.017 | | E(DIHE)=1959.526 E(IMPR)=78.481 E(VDW )=1177.320 E(ELEC)=-26693.565 | | E(HARM)=0.000 E(CDIH)=4.203 E(NOE )=4.179 E(SANI)=79.729 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0000 ----------------------- | Etotal =-22625.855 grad(E)=0.806 E(BOND)=571.687 E(ANGL)=193.031 | | E(DIHE)=1959.532 E(IMPR)=78.408 E(VDW )=1177.607 E(ELEC)=-26694.248 | | E(HARM)=0.000 E(CDIH)=4.202 E(NOE )=4.182 E(SANI)=79.744 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-22626.338 grad(E)=1.087 E(BOND)=571.816 E(ANGL)=193.232 | | E(DIHE)=1959.550 E(IMPR)=78.565 E(VDW )=1178.387 E(ELEC)=-26696.066 | | E(HARM)=0.000 E(CDIH)=4.202 E(NOE )=4.192 E(SANI)=79.784 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-22627.117 grad(E)=1.348 E(BOND)=572.070 E(ANGL)=193.557 | | E(DIHE)=1959.521 E(IMPR)=78.619 E(VDW )=1179.531 E(ELEC)=-26698.657 | | E(HARM)=0.000 E(CDIH)=4.196 E(NOE )=4.208 E(SANI)=79.839 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-22627.134 grad(E)=1.178 E(BOND)=572.020 E(ANGL)=193.493 | | E(DIHE)=1959.524 E(IMPR)=78.537 E(VDW )=1179.382 E(ELEC)=-26698.324 | | E(HARM)=0.000 E(CDIH)=4.196 E(NOE )=4.206 E(SANI)=79.832 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0001 ----------------------- | Etotal =-22627.397 grad(E)=2.065 E(BOND)=572.273 E(ANGL)=193.593 | | E(DIHE)=1959.522 E(IMPR)=78.933 E(VDW )=1180.424 E(ELEC)=-26700.425 | | E(HARM)=0.000 E(CDIH)=4.191 E(NOE )=4.222 E(SANI)=79.869 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-22627.612 grad(E)=1.179 E(BOND)=572.146 E(ANGL)=193.521 | | E(DIHE)=1959.523 E(IMPR)=78.517 E(VDW )=1180.002 E(ELEC)=-26699.582 | | E(HARM)=0.000 E(CDIH)=4.193 E(NOE )=4.216 E(SANI)=79.854 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0000 ----------------------- | Etotal =-22628.341 grad(E)=0.767 E(BOND)=572.226 E(ANGL)=193.457 | | E(DIHE)=1959.489 E(IMPR)=78.324 E(VDW )=1180.649 E(ELEC)=-26700.768 | | E(HARM)=0.000 E(CDIH)=4.194 E(NOE )=4.225 E(SANI)=79.864 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-22628.623 grad(E)=0.811 E(BOND)=572.426 E(ANGL)=193.542 | | E(DIHE)=1959.453 E(IMPR)=78.359 E(VDW )=1181.388 E(ELEC)=-26702.098 | | E(HARM)=0.000 E(CDIH)=4.195 E(NOE )=4.236 E(SANI)=79.876 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0001 ----------------------- | Etotal =-22629.322 grad(E)=0.626 E(BOND)=572.444 E(ANGL)=193.326 | | E(DIHE)=1959.408 E(IMPR)=78.260 E(VDW )=1182.027 E(ELEC)=-26703.109 | | E(HARM)=0.000 E(CDIH)=4.201 E(NOE )=4.244 E(SANI)=79.877 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-22629.711 grad(E)=0.813 E(BOND)=572.645 E(ANGL)=193.236 | | E(DIHE)=1959.344 E(IMPR)=78.335 E(VDW )=1182.995 E(ELEC)=-26704.613 | | E(HARM)=0.000 E(CDIH)=4.211 E(NOE )=4.255 E(SANI)=79.880 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-22629.841 grad(E)=2.637 E(BOND)=572.914 E(ANGL)=193.058 | | E(DIHE)=1959.392 E(IMPR)=79.137 E(VDW )=1184.616 E(ELEC)=-26707.272 | | E(HARM)=0.000 E(CDIH)=4.187 E(NOE )=4.270 E(SANI)=79.856 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-22630.290 grad(E)=1.385 E(BOND)=572.706 E(ANGL)=193.047 | | E(DIHE)=1959.369 E(IMPR)=78.438 E(VDW )=1183.849 E(ELEC)=-26706.027 | | E(HARM)=0.000 E(CDIH)=4.198 E(NOE )=4.263 E(SANI)=79.867 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0000 ----------------------- | Etotal =-22630.879 grad(E)=0.780 E(BOND)=572.927 E(ANGL)=192.992 | | E(DIHE)=1959.395 E(IMPR)=78.274 E(VDW )=1184.735 E(ELEC)=-26707.504 | | E(HARM)=0.000 E(CDIH)=4.180 E(NOE )=4.271 E(SANI)=79.850 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22630.880 grad(E)=0.792 E(BOND)=572.934 E(ANGL)=192.993 | | E(DIHE)=1959.395 E(IMPR)=78.278 E(VDW )=1184.752 E(ELEC)=-26707.533 | | E(HARM)=0.000 E(CDIH)=4.180 E(NOE )=4.271 E(SANI)=79.850 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0000 ----------------------- | Etotal =-22631.176 grad(E)=0.675 E(BOND)=572.980 E(ANGL)=192.980 | | E(DIHE)=1959.384 E(IMPR)=78.242 E(VDW )=1185.030 E(ELEC)=-26708.076 | | E(HARM)=0.000 E(CDIH)=4.175 E(NOE )=4.272 E(SANI)=79.838 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-22631.535 grad(E)=1.029 E(BOND)=573.195 E(ANGL)=193.042 | | E(DIHE)=1959.351 E(IMPR)=78.429 E(VDW )=1185.828 E(ELEC)=-26709.624 | | E(HARM)=0.000 E(CDIH)=4.162 E(NOE )=4.276 E(SANI)=79.806 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0001 ----------------------- | Etotal =-22632.050 grad(E)=1.477 E(BOND)=573.555 E(ANGL)=193.315 | | E(DIHE)=1959.313 E(IMPR)=78.570 E(VDW )=1186.933 E(ELEC)=-26711.941 | | E(HARM)=0.000 E(CDIH)=4.157 E(NOE )=4.279 E(SANI)=79.769 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-22632.075 grad(E)=1.217 E(BOND)=573.475 E(ANGL)=193.246 | | E(DIHE)=1959.320 E(IMPR)=78.468 E(VDW )=1186.736 E(ELEC)=-26711.531 | | E(HARM)=0.000 E(CDIH)=4.158 E(NOE )=4.278 E(SANI)=79.775 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0000 ----------------------- | Etotal =-22632.607 grad(E)=0.938 E(BOND)=573.810 E(ANGL)=193.469 | | E(DIHE)=1959.309 E(IMPR)=78.416 E(VDW )=1187.643 E(ELEC)=-26713.459 | | E(HARM)=0.000 E(CDIH)=4.159 E(NOE )=4.280 E(SANI)=79.766 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-22632.607 grad(E)=0.925 E(BOND)=573.804 E(ANGL)=193.465 | | E(DIHE)=1959.309 E(IMPR)=78.411 E(VDW )=1187.630 E(ELEC)=-26713.431 | | E(HARM)=0.000 E(CDIH)=4.159 E(NOE )=4.280 E(SANI)=79.766 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0000 ----------------------- | Etotal =-22633.118 grad(E)=0.762 E(BOND)=573.881 E(ANGL)=193.469 | | E(DIHE)=1959.296 E(IMPR)=78.334 E(VDW )=1188.112 E(ELEC)=-26714.437 | | E(HARM)=0.000 E(CDIH)=4.166 E(NOE )=4.280 E(SANI)=79.781 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-22633.834 grad(E)=0.875 E(BOND)=574.400 E(ANGL)=193.832 | | E(DIHE)=1959.259 E(IMPR)=78.360 E(VDW )=1189.705 E(ELEC)=-26717.694 | | E(HARM)=0.000 E(CDIH)=4.187 E(NOE )=4.281 E(SANI)=79.834 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22634.453 grad(E)=1.526 E(BOND)=574.377 E(ANGL)=193.850 | | E(DIHE)=1959.204 E(IMPR)=78.712 E(VDW )=1191.612 E(ELEC)=-26720.602 | | E(HARM)=0.000 E(CDIH)=4.185 E(NOE )=4.280 E(SANI)=79.929 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-22634.591 grad(E)=1.066 E(BOND)=574.336 E(ANGL)=193.781 | | E(DIHE)=1959.219 E(IMPR)=78.403 E(VDW )=1191.035 E(ELEC)=-26719.731 | | E(HARM)=0.000 E(CDIH)=4.185 E(NOE )=4.281 E(SANI)=79.900 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-22635.042 grad(E)=1.727 E(BOND)=574.133 E(ANGL)=193.736 | | E(DIHE)=1959.196 E(IMPR)=78.521 E(VDW )=1192.390 E(ELEC)=-26721.443 | | E(HARM)=0.000 E(CDIH)=4.179 E(NOE )=4.279 E(SANI)=79.969 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-22635.130 grad(E)=1.216 E(BOND)=574.162 E(ANGL)=193.711 | | E(DIHE)=1959.202 E(IMPR)=78.340 E(VDW )=1191.996 E(ELEC)=-26720.950 | | E(HARM)=0.000 E(CDIH)=4.180 E(NOE )=4.279 E(SANI)=79.949 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0000 ----------------------- | Etotal =-22635.608 grad(E)=0.889 E(BOND)=573.994 E(ANGL)=193.642 | | E(DIHE)=1959.230 E(IMPR)=78.192 E(VDW )=1192.958 E(ELEC)=-26722.076 | | E(HARM)=0.000 E(CDIH)=4.176 E(NOE )=4.278 E(SANI)=79.999 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-22635.614 grad(E)=0.802 E(BOND)=574.005 E(ANGL)=193.642 | | E(DIHE)=1959.227 E(IMPR)=78.166 E(VDW )=1192.859 E(ELEC)=-26721.962 | | E(HARM)=0.000 E(CDIH)=4.176 E(NOE )=4.279 E(SANI)=79.994 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0000 ----------------------- | Etotal =-22635.950 grad(E)=0.688 E(BOND)=573.872 E(ANGL)=193.522 | | E(DIHE)=1959.219 E(IMPR)=78.132 E(VDW )=1193.186 E(ELEC)=-26722.344 | | E(HARM)=0.000 E(CDIH)=4.178 E(NOE )=4.278 E(SANI)=80.007 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-22636.467 grad(E)=0.986 E(BOND)=573.594 E(ANGL)=193.323 | | E(DIHE)=1959.196 E(IMPR)=78.245 E(VDW )=1194.344 E(ELEC)=-26723.687 | | E(HARM)=0.000 E(CDIH)=4.184 E(NOE )=4.278 E(SANI)=80.055 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-22635.415 grad(E)=3.515 E(BOND)=573.454 E(ANGL)=193.444 | | E(DIHE)=1959.224 E(IMPR)=79.870 E(VDW )=1195.892 E(ELEC)=-26725.844 | | E(HARM)=0.000 E(CDIH)=4.189 E(NOE )=4.281 E(SANI)=80.076 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-22636.731 grad(E)=0.931 E(BOND)=573.510 E(ANGL)=193.316 | | E(DIHE)=1959.204 E(IMPR)=78.249 E(VDW )=1194.819 E(ELEC)=-26724.354 | | E(HARM)=0.000 E(CDIH)=4.185 E(NOE )=4.279 E(SANI)=80.061 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0000 ----------------------- | Etotal =-22637.145 grad(E)=0.772 E(BOND)=573.449 E(ANGL)=193.291 | | E(DIHE)=1959.212 E(IMPR)=78.191 E(VDW )=1195.255 E(ELEC)=-26725.066 | | E(HARM)=0.000 E(CDIH)=4.184 E(NOE )=4.281 E(SANI)=80.056 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-22637.798 grad(E)=0.806 E(BOND)=573.487 E(ANGL)=193.495 | | E(DIHE)=1959.249 E(IMPR)=78.242 E(VDW )=1196.840 E(ELEC)=-26727.619 | | E(HARM)=0.000 E(CDIH)=4.178 E(NOE )=4.290 E(SANI)=80.040 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-22638.670 grad(E)=0.952 E(BOND)=573.649 E(ANGL)=193.743 | | E(DIHE)=1959.247 E(IMPR)=78.241 E(VDW )=1198.384 E(ELEC)=-26730.392 | | E(HARM)=0.000 E(CDIH)=4.169 E(NOE )=4.302 E(SANI)=79.986 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-22638.690 grad(E)=1.091 E(BOND)=573.707 E(ANGL)=193.824 | | E(DIHE)=1959.247 E(IMPR)=78.302 E(VDW )=1198.655 E(ELEC)=-26730.874 | | E(HARM)=0.000 E(CDIH)=4.168 E(NOE )=4.304 E(SANI)=79.977 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0001 ----------------------- | Etotal =-22638.812 grad(E)=2.302 E(BOND)=574.121 E(ANGL)=194.283 | | E(DIHE)=1959.198 E(IMPR)=78.888 E(VDW )=1200.454 E(ELEC)=-26734.182 | | E(HARM)=0.000 E(CDIH)=4.174 E(NOE )=4.320 E(SANI)=79.933 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-22639.168 grad(E)=1.170 E(BOND)=573.890 E(ANGL)=194.023 | | E(DIHE)=1959.220 E(IMPR)=78.295 E(VDW )=1199.616 E(ELEC)=-26732.649 | | E(HARM)=0.000 E(CDIH)=4.171 E(NOE )=4.312 E(SANI)=79.953 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-22639.710 grad(E)=0.926 E(BOND)=574.035 E(ANGL)=194.101 | | E(DIHE)=1959.222 E(IMPR)=78.238 E(VDW )=1200.560 E(ELEC)=-26734.313 | | E(HARM)=0.000 E(CDIH)=4.183 E(NOE )=4.322 E(SANI)=79.941 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-22639.720 grad(E)=1.036 E(BOND)=574.064 E(ANGL)=194.121 | | E(DIHE)=1959.223 E(IMPR)=78.287 E(VDW )=1200.705 E(ELEC)=-26734.567 | | E(HARM)=0.000 E(CDIH)=4.185 E(NOE )=4.323 E(SANI)=79.939 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0000 ----------------------- | Etotal =-22640.431 grad(E)=0.806 E(BOND)=574.122 E(ANGL)=193.983 | | E(DIHE)=1959.217 E(IMPR)=78.125 E(VDW )=1201.541 E(ELEC)=-26735.894 | | E(HARM)=0.000 E(CDIH)=4.199 E(NOE )=4.332 E(SANI)=79.945 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-22641.053 grad(E)=1.011 E(BOND)=574.507 E(ANGL)=193.989 | | E(DIHE)=1959.209 E(IMPR)=78.089 E(VDW )=1203.368 E(ELEC)=-26738.754 | | E(HARM)=0.000 E(CDIH)=4.229 E(NOE )=4.352 E(SANI)=79.958 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22640.705 grad(E)=3.585 E(BOND)=574.781 E(ANGL)=193.511 | | E(DIHE)=1959.284 E(IMPR)=79.630 E(VDW )=1205.944 E(ELEC)=-26742.417 | | E(HARM)=0.000 E(CDIH)=4.210 E(NOE )=4.386 E(SANI)=79.968 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-22641.608 grad(E)=1.511 E(BOND)=574.565 E(ANGL)=193.702 | | E(DIHE)=1959.241 E(IMPR)=78.207 E(VDW )=1204.492 E(ELEC)=-26740.364 | | E(HARM)=0.000 E(CDIH)=4.220 E(NOE )=4.367 E(SANI)=79.962 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0000 ----------------------- | Etotal =-22642.499 grad(E)=1.030 E(BOND)=574.579 E(ANGL)=193.433 | | E(DIHE)=1959.267 E(IMPR)=78.057 E(VDW )=1205.625 E(ELEC)=-26742.002 | | E(HARM)=0.000 E(CDIH)=4.204 E(NOE )=4.381 E(SANI)=79.958 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-22643.011 grad(E)=1.050 E(BOND)=574.817 E(ANGL)=193.301 | | E(DIHE)=1959.313 E(IMPR)=78.148 E(VDW )=1207.379 E(ELEC)=-26744.504 | | E(HARM)=0.000 E(CDIH)=4.179 E(NOE )=4.404 E(SANI)=79.952 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-22643.915 grad(E)=0.857 E(BOND)=574.922 E(ANGL)=193.087 | | E(DIHE)=1959.339 E(IMPR)=78.102 E(VDW )=1208.714 E(ELEC)=-26746.598 | | E(HARM)=0.000 E(CDIH)=4.164 E(NOE )=4.419 E(SANI)=79.934 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-22644.094 grad(E)=1.190 E(BOND)=575.063 E(ANGL)=193.016 | | E(DIHE)=1959.358 E(IMPR)=78.357 E(VDW )=1209.640 E(ELEC)=-26748.034 | | E(HARM)=0.000 E(CDIH)=4.155 E(NOE )=4.430 E(SANI)=79.922 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0001 ----------------------- | Etotal =-22645.199 grad(E)=1.539 E(BOND)=575.470 E(ANGL)=192.941 | | E(DIHE)=1959.384 E(IMPR)=78.557 E(VDW )=1211.975 E(ELEC)=-26751.999 | | E(HARM)=0.000 E(CDIH)=4.153 E(NOE )=4.451 E(SANI)=79.868 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-22645.200 grad(E)=1.570 E(BOND)=575.483 E(ANGL)=192.944 | | E(DIHE)=1959.385 E(IMPR)=78.574 E(VDW )=1212.024 E(ELEC)=-26752.082 | | E(HARM)=0.000 E(CDIH)=4.153 E(NOE )=4.452 E(SANI)=79.867 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0001 ----------------------- | Etotal =-22645.522 grad(E)=2.032 E(BOND)=576.188 E(ANGL)=193.125 | | E(DIHE)=1959.389 E(IMPR)=79.147 E(VDW )=1214.473 E(ELEC)=-26756.277 | | E(HARM)=0.000 E(CDIH)=4.161 E(NOE )=4.473 E(SANI)=79.799 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-22645.847 grad(E)=1.040 E(BOND)=575.853 E(ANGL)=193.004 | | E(DIHE)=1959.386 E(IMPR)=78.546 E(VDW )=1213.452 E(ELEC)=-26754.537 | | E(HARM)=0.000 E(CDIH)=4.158 E(NOE )=4.464 E(SANI)=79.827 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0000 ----------------------- | Etotal =-22646.338 grad(E)=0.901 E(BOND)=575.952 E(ANGL)=192.941 | | E(DIHE)=1959.399 E(IMPR)=78.522 E(VDW )=1214.035 E(ELEC)=-26755.620 | | E(HARM)=0.000 E(CDIH)=4.163 E(NOE )=4.469 E(SANI)=79.802 | ------------------------------------------------------------------------------- NBONDS: found 805445 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-22647.495 grad(E)=0.942 E(BOND)=576.904 E(ANGL)=193.128 | | E(DIHE)=1959.474 E(IMPR)=78.769 E(VDW )=1217.085 E(ELEC)=-26761.216 | | E(HARM)=0.000 E(CDIH)=4.189 E(NOE )=4.493 E(SANI)=79.679 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-22648.008 grad(E)=2.543 E(BOND)=577.609 E(ANGL)=193.253 | | E(DIHE)=1959.423 E(IMPR)=79.661 E(VDW )=1219.900 E(ELEC)=-26766.109 | | E(HARM)=0.000 E(CDIH)=4.186 E(NOE )=4.512 E(SANI)=79.558 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-22648.314 grad(E)=1.565 E(BOND)=577.267 E(ANGL)=193.120 | | E(DIHE)=1959.441 E(IMPR)=78.991 E(VDW )=1218.825 E(ELEC)=-26764.253 | | E(HARM)=0.000 E(CDIH)=4.187 E(NOE )=4.505 E(SANI)=79.603 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0000 ----------------------- | Etotal =-22649.127 grad(E)=1.061 E(BOND)=577.723 E(ANGL)=193.222 | | E(DIHE)=1959.433 E(IMPR)=78.840 E(VDW )=1220.544 E(ELEC)=-26767.131 | | E(HARM)=0.000 E(CDIH)=4.182 E(NOE )=4.517 E(SANI)=79.542 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-22649.127 grad(E)=1.055 E(BOND)=577.719 E(ANGL)=193.221 | | E(DIHE)=1959.433 E(IMPR)=78.838 E(VDW )=1220.533 E(ELEC)=-26767.111 | | E(HARM)=0.000 E(CDIH)=4.182 E(NOE )=4.517 E(SANI)=79.543 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0000 ----------------------- | Etotal =-22649.671 grad(E)=0.784 E(BOND)=577.734 E(ANGL)=193.202 | | E(DIHE)=1959.430 E(IMPR)=78.693 E(VDW )=1221.227 E(ELEC)=-26768.190 | | E(HARM)=0.000 E(CDIH)=4.180 E(NOE )=4.521 E(SANI)=79.532 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-22649.925 grad(E)=1.044 E(BOND)=577.819 E(ANGL)=193.249 | | E(DIHE)=1959.426 E(IMPR)=78.812 E(VDW )=1222.132 E(ELEC)=-26769.584 | | E(HARM)=0.000 E(CDIH)=4.177 E(NOE )=4.526 E(SANI)=79.517 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0001 ----------------------- | Etotal =-22650.867 grad(E)=1.064 E(BOND)=577.661 E(ANGL)=193.114 | | E(DIHE)=1959.462 E(IMPR)=78.625 E(VDW )=1223.668 E(ELEC)=-26771.638 | | E(HARM)=0.000 E(CDIH)=4.177 E(NOE )=4.535 E(SANI)=79.530 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-22650.908 grad(E)=1.291 E(BOND)=577.661 E(ANGL)=193.127 | | E(DIHE)=1959.472 E(IMPR)=78.685 E(VDW )=1224.071 E(ELEC)=-26772.172 | | E(HARM)=0.000 E(CDIH)=4.177 E(NOE )=4.538 E(SANI)=79.533 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0001 ----------------------- | Etotal =-22650.659 grad(E)=2.753 E(BOND)=577.576 E(ANGL)=193.141 | | E(DIHE)=1959.441 E(IMPR)=79.567 E(VDW )=1226.037 E(ELEC)=-26774.708 | | E(HARM)=0.000 E(CDIH)=4.177 E(NOE )=4.551 E(SANI)=79.559 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-22651.345 grad(E)=1.048 E(BOND)=577.584 E(ANGL)=193.088 | | E(DIHE)=1959.458 E(IMPR)=78.618 E(VDW )=1224.939 E(ELEC)=-26773.297 | | E(HARM)=0.000 E(CDIH)=4.177 E(NOE )=4.544 E(SANI)=79.544 | ------------------------------------------------------------------------------- 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: 5869 atoms have been selected out of 5869 SELRPN: 5869 atoms have been selected out of 5869 IGROup> end CNSsolve> CNSsolve> {* -- final minimization: -- *} CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 17583 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10639 exclusions and 5857 interactions(1-4) NBONDS: found 805574 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17098.435 grad(E)=15.408 E(BOND)=577.584 E(ANGL)=193.088 | | E(DIHE)=2612.611 E(IMPR)=78.618 E(VDW )=6124.697 E(ELEC)=-26773.297 | | E(HARM)=0.000 E(CDIH)=4.177 E(NOE )=4.544 E(SANI)=79.544 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17113.776 grad(E)=15.262 E(BOND)=577.899 E(ANGL)=193.642 | | E(DIHE)=2612.537 E(IMPR)=78.669 E(VDW )=6105.548 E(ELEC)=-26770.327 | | E(HARM)=0.000 E(CDIH)=4.173 E(NOE )=4.546 E(SANI)=79.537 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-17245.238 grad(E)=14.098 E(BOND)=583.370 E(ANGL)=200.885 | | E(DIHE)=2611.883 E(IMPR)=79.587 E(VDW )=5934.407 E(ELEC)=-26743.565 | | E(HARM)=0.000 E(CDIH)=4.147 E(NOE )=4.569 E(SANI)=79.478 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17911.295 grad(E)=21.053 E(BOND)=899.465 E(ANGL)=496.975 | | E(DIHE)=2606.523 E(IMPR)=135.333 E(VDW )=4335.881 E(ELEC)=-26473.536 | | E(HARM)=0.000 E(CDIH)=4.135 E(NOE )=4.836 E(SANI)=79.093 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16766.365 grad(E)=103.597 E(BOND)=1393.986 E(ANGL)=559.737 | | E(DIHE)=2606.044 E(IMPR)=1948.392 E(VDW )=2759.371 E(ELEC)=-26122.206 | | E(HARM)=0.000 E(CDIH)=3.930 E(NOE )=5.267 E(SANI)=79.113 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =-18119.495 grad(E)=27.926 E(BOND)=995.185 E(ANGL)=489.916 | | E(DIHE)=2606.193 E(IMPR)=192.553 E(VDW )=3888.340 E(ELEC)=-26379.686 | | E(HARM)=0.000 E(CDIH)=3.994 E(NOE )=4.941 E(SANI)=79.070 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-18461.008 grad(E)=19.310 E(BOND)=1073.054 E(ANGL)=432.025 | | E(DIHE)=2607.870 E(IMPR)=154.287 E(VDW )=3464.603 E(ELEC)=-26280.907 | | E(HARM)=0.000 E(CDIH)=3.889 E(NOE )=5.062 E(SANI)=79.110 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-18712.571 grad(E)=19.322 E(BOND)=1324.257 E(ANGL)=454.051 | | E(DIHE)=2611.800 E(IMPR)=179.175 E(VDW )=2725.823 E(ELEC)=-26096.384 | | E(HARM)=0.000 E(CDIH)=4.110 E(NOE )=5.314 E(SANI)=79.283 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-19076.886 grad(E)=17.977 E(BOND)=1352.734 E(ANGL)=436.966 | | E(DIHE)=2612.557 E(IMPR)=170.626 E(VDW )=2236.881 E(ELEC)=-25975.758 | | E(HARM)=0.000 E(CDIH)=3.974 E(NOE )=5.543 E(SANI)=79.591 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-19114.702 grad(E)=24.171 E(BOND)=1373.584 E(ANGL)=450.583 | | E(DIHE)=2612.958 E(IMPR)=251.450 E(VDW )=2030.389 E(ELEC)=-25923.012 | | E(HARM)=0.000 E(CDIH)=3.947 E(NOE )=5.652 E(SANI)=79.746 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-19620.499 grad(E)=24.569 E(BOND)=1331.666 E(ANGL)=539.348 | | E(DIHE)=2610.888 E(IMPR)=213.020 E(VDW )=1328.720 E(ELEC)=-25734.384 | | E(HARM)=0.000 E(CDIH)=3.940 E(NOE )=6.073 E(SANI)=80.230 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-19656.710 grad(E)=31.933 E(BOND)=1336.932 E(ANGL)=613.872 | | E(DIHE)=2610.347 E(IMPR)=264.340 E(VDW )=1096.303 E(ELEC)=-25669.288 | | E(HARM)=0.000 E(CDIH)=4.115 E(NOE )=6.234 E(SANI)=80.436 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-19628.031 grad(E)=53.392 E(BOND)=1223.222 E(ANGL)=931.076 | | E(DIHE)=2609.493 E(IMPR)=551.015 E(VDW )=387.550 E(ELEC)=-25423.337 | | E(HARM)=0.000 E(CDIH)=4.908 E(NOE )=6.860 E(SANI)=81.181 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-19920.643 grad(E)=21.253 E(BOND)=1263.221 E(ANGL)=738.512 | | E(DIHE)=2609.822 E(IMPR)=179.424 E(VDW )=746.731 E(ELEC)=-25550.060 | | E(HARM)=0.000 E(CDIH)=4.422 E(NOE )=6.520 E(SANI)=80.764 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-20142.659 grad(E)=18.309 E(BOND)=1190.419 E(ANGL)=709.499 | | E(DIHE)=2608.916 E(IMPR)=156.599 E(VDW )=575.826 E(ELEC)=-25475.586 | | E(HARM)=0.000 E(CDIH)=4.273 E(NOE )=6.643 E(SANI)=80.753 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-20722.991 grad(E)=21.918 E(BOND)=1005.277 E(ANGL)=737.968 | | E(DIHE)=2606.423 E(IMPR)=223.047 E(VDW )=-327.355 E(ELEC)=-25060.956 | | E(HARM)=0.000 E(CDIH)=4.270 E(NOE )=7.456 E(SANI)=80.880 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-20519.219 grad(E)=73.687 E(BOND)=999.153 E(ANGL)=680.268 | | E(DIHE)=2602.386 E(IMPR)=1019.561 E(VDW )=-1434.741 E(ELEC)=-24482.063 | | E(HARM)=0.000 E(CDIH)=5.508 E(NOE )=8.417 E(SANI)=82.292 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21072.720 grad(E)=31.425 E(BOND)=948.952 E(ANGL)=657.242 | | E(DIHE)=2604.148 E(IMPR)=261.225 E(VDW )=-832.124 E(ELEC)=-24806.172 | | E(HARM)=0.000 E(CDIH)=4.733 E(NOE )=7.847 E(SANI)=81.429 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-21340.274 grad(E)=20.358 E(BOND)=895.396 E(ANGL)=589.473 | | E(DIHE)=2605.504 E(IMPR)=218.818 E(VDW )=-1165.306 E(ELEC)=-24580.114 | | E(HARM)=0.000 E(CDIH)=5.410 E(NOE )=8.130 E(SANI)=82.415 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21355.411 grad(E)=16.376 E(BOND)=893.139 E(ANGL)=591.837 | | E(DIHE)=2605.127 E(IMPR)=185.991 E(VDW )=-1104.836 E(ELEC)=-24622.220 | | E(HARM)=0.000 E(CDIH)=5.261 E(NOE )=8.074 E(SANI)=82.216 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-21481.709 grad(E)=10.729 E(BOND)=870.093 E(ANGL)=574.645 | | E(DIHE)=2605.154 E(IMPR)=140.515 E(VDW )=-1185.386 E(ELEC)=-24582.628 | | E(HARM)=0.000 E(CDIH)=5.350 E(NOE )=8.091 E(SANI)=82.457 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21533.284 grad(E)=13.208 E(BOND)=851.694 E(ANGL)=568.233 | | E(DIHE)=2605.265 E(IMPR)=159.553 E(VDW )=-1277.787 E(ELEC)=-24536.614 | | E(HARM)=0.000 E(CDIH)=5.501 E(NOE )=8.115 E(SANI)=82.757 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-21691.762 grad(E)=12.671 E(BOND)=831.937 E(ANGL)=579.173 | | E(DIHE)=2605.020 E(IMPR)=141.864 E(VDW )=-1527.762 E(ELEC)=-24419.279 | | E(HARM)=0.000 E(CDIH)=5.687 E(NOE )=8.197 E(SANI)=83.401 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21716.843 grad(E)=18.555 E(BOND)=833.978 E(ANGL)=604.875 | | E(DIHE)=2604.948 E(IMPR)=162.243 E(VDW )=-1669.817 E(ELEC)=-24350.993 | | E(HARM)=0.000 E(CDIH)=5.837 E(NOE )=8.256 E(SANI)=83.831 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21891.799 grad(E)=19.516 E(BOND)=809.533 E(ANGL)=636.521 | | E(DIHE)=2604.756 E(IMPR)=186.591 E(VDW )=-1963.722 E(ELEC)=-24263.299 | | E(HARM)=0.000 E(CDIH)=5.244 E(NOE )=8.291 E(SANI)=84.286 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21892.208 grad(E)=18.600 E(BOND)=809.427 E(ANGL)=633.571 | | E(DIHE)=2604.745 E(IMPR)=180.078 E(VDW )=-1950.512 E(ELEC)=-24267.334 | | E(HARM)=0.000 E(CDIH)=5.269 E(NOE )=8.289 E(SANI)=84.261 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-22077.532 grad(E)=22.591 E(BOND)=807.723 E(ANGL)=633.569 | | E(DIHE)=2604.146 E(IMPR)=214.818 E(VDW )=-2270.173 E(ELEC)=-24165.475 | | E(HARM)=0.000 E(CDIH)=4.792 E(NOE )=8.371 E(SANI)=84.697 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22078.175 grad(E)=23.955 E(BOND)=809.084 E(ANGL)=635.070 | | E(DIHE)=2604.119 E(IMPR)=224.357 E(VDW )=-2289.548 E(ELEC)=-24159.131 | | E(HARM)=0.000 E(CDIH)=4.768 E(NOE )=8.377 E(SANI)=84.729 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-22356.547 grad(E)=13.599 E(BOND)=833.987 E(ANGL)=621.757 | | E(DIHE)=2603.175 E(IMPR)=171.947 E(VDW )=-2706.559 E(ELEC)=-23980.008 | | E(HARM)=0.000 E(CDIH)=4.820 E(NOE )=8.606 E(SANI)=85.727 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-22447.949 grad(E)=14.225 E(BOND)=897.209 E(ANGL)=646.709 | | E(DIHE)=2602.777 E(IMPR)=201.428 E(VDW )=-3092.396 E(ELEC)=-23804.378 | | E(HARM)=0.000 E(CDIH)=4.939 E(NOE )=8.875 E(SANI)=86.888 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-22642.199 grad(E)=10.747 E(BOND)=914.926 E(ANGL)=618.387 | | E(DIHE)=2602.147 E(IMPR)=186.391 E(VDW )=-3380.762 E(ELEC)=-23685.172 | | E(HARM)=0.000 E(CDIH)=5.250 E(NOE )=9.044 E(SANI)=87.591 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-22709.508 grad(E)=15.957 E(BOND)=961.647 E(ANGL)=623.579 | | E(DIHE)=2601.833 E(IMPR)=226.505 E(VDW )=-3663.122 E(ELEC)=-23563.275 | | E(HARM)=0.000 E(CDIH)=5.720 E(NOE )=9.235 E(SANI)=88.370 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-22782.947 grad(E)=31.785 E(BOND)=1027.984 E(ANGL)=662.553 | | E(DIHE)=2601.878 E(IMPR)=330.680 E(VDW )=-4207.400 E(ELEC)=-23304.817 | | E(HARM)=0.000 E(CDIH)=6.722 E(NOE )=9.719 E(SANI)=89.735 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22861.127 grad(E)=17.400 E(BOND)=988.159 E(ANGL)=632.040 | | E(DIHE)=2601.713 E(IMPR)=210.345 E(VDW )=-3985.273 E(ELEC)=-23412.969 | | E(HARM)=0.000 E(CDIH)=6.231 E(NOE )=9.507 E(SANI)=89.120 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-22952.285 grad(E)=23.398 E(BOND)=988.614 E(ANGL)=634.529 | | E(DIHE)=2601.343 E(IMPR)=266.355 E(VDW )=-4309.607 E(ELEC)=-23239.730 | | E(HARM)=0.000 E(CDIH)=6.472 E(NOE )=9.874 E(SANI)=89.866 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-22969.484 grad(E)=15.994 E(BOND)=985.354 E(ANGL)=630.491 | | E(DIHE)=2601.415 E(IMPR)=215.531 E(VDW )=-4219.119 E(ELEC)=-23288.955 | | E(HARM)=0.000 E(CDIH)=6.396 E(NOE )=9.766 E(SANI)=89.638 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-23120.908 grad(E)=11.325 E(BOND)=960.117 E(ANGL)=617.010 | | E(DIHE)=2601.329 E(IMPR)=184.834 E(VDW )=-4418.816 E(ELEC)=-23171.660 | | E(HARM)=0.000 E(CDIH)=6.235 E(NOE )=10.037 E(SANI)=90.006 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-23237.653 grad(E)=12.281 E(BOND)=956.669 E(ANGL)=643.264 | | E(DIHE)=2601.574 E(IMPR)=184.001 E(VDW )=-4784.057 E(ELEC)=-22946.627 | | E(HARM)=0.000 E(CDIH)=6.001 E(NOE )=10.598 E(SANI)=90.924 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-23379.139 grad(E)=19.001 E(BOND)=923.091 E(ANGL)=652.447 | | E(DIHE)=2600.872 E(IMPR)=211.397 E(VDW )=-5070.065 E(ELEC)=-22804.916 | | E(HARM)=0.000 E(CDIH)=5.915 E(NOE )=10.972 E(SANI)=91.149 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-23379.604 grad(E)=17.991 E(BOND)=923.425 E(ANGL)=650.160 | | E(DIHE)=2600.896 E(IMPR)=205.486 E(VDW )=-5055.009 E(ELEC)=-22812.560 | | E(HARM)=0.000 E(CDIH)=5.916 E(NOE )=10.950 E(SANI)=91.132 | ------------------------------------------------------------------------------- NBONDS: found 800954 intra-atom interactions --------------- cycle= 41 ------ stepsize= 0.0000 ----------------------- | Etotal =-23560.216 grad(E)=12.487 E(BOND)=889.804 E(ANGL)=642.431 | | E(DIHE)=2600.513 E(IMPR)=182.757 E(VDW )=-5361.231 E(ELEC)=-22624.455 | | E(HARM)=0.000 E(CDIH)=6.487 E(NOE )=11.472 E(SANI)=92.006 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-23574.777 grad(E)=16.464 E(BOND)=887.829 E(ANGL)=651.074 | | E(DIHE)=2600.506 E(IMPR)=201.185 E(VDW )=-5471.731 E(ELEC)=-22554.414 | | E(HARM)=0.000 E(CDIH)=6.733 E(NOE )=11.682 E(SANI)=92.359 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-23654.197 grad(E)=26.628 E(BOND)=875.485 E(ANGL)=671.694 | | E(DIHE)=2600.425 E(IMPR)=261.832 E(VDW )=-5824.015 E(ELEC)=-22352.682 | | E(HARM)=0.000 E(CDIH)=7.257 E(NOE )=12.289 E(SANI)=93.519 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-23677.494 grad(E)=17.433 E(BOND)=874.345 E(ANGL)=660.461 | | E(DIHE)=2600.413 E(IMPR)=205.222 E(VDW )=-5712.585 E(ELEC)=-22417.646 | | E(HARM)=0.000 E(CDIH)=7.079 E(NOE )=12.085 E(SANI)=93.132 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0000 ----------------------- | Etotal =-23834.664 grad(E)=11.969 E(BOND)=857.382 E(ANGL)=673.239 | | E(DIHE)=2600.809 E(IMPR)=180.066 E(VDW )=-5935.186 E(ELEC)=-22323.829 | | E(HARM)=0.000 E(CDIH)=6.860 E(NOE )=12.353 E(SANI)=93.642 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-23895.038 grad(E)=13.685 E(BOND)=868.894 E(ANGL)=714.544 | | E(DIHE)=2601.668 E(IMPR)=197.265 E(VDW )=-6170.898 E(ELEC)=-22220.132 | | E(HARM)=0.000 E(CDIH)=6.647 E(NOE )=12.685 E(SANI)=94.290 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0001 ----------------------- | Etotal =-24043.573 grad(E)=15.151 E(BOND)=855.597 E(ANGL)=704.820 | | E(DIHE)=2601.937 E(IMPR)=204.316 E(VDW )=-6412.662 E(ELEC)=-22111.734 | | E(HARM)=0.000 E(CDIH)=6.311 E(NOE )=12.927 E(SANI)=94.915 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-24043.600 grad(E)=14.946 E(BOND)=855.513 E(ANGL)=704.627 | | E(DIHE)=2601.931 E(IMPR)=202.901 E(VDW )=-6409.552 E(ELEC)=-22113.164 | | E(HARM)=0.000 E(CDIH)=6.314 E(NOE )=12.924 E(SANI)=94.906 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0001 ----------------------- | Etotal =-24079.911 grad(E)=27.668 E(BOND)=861.046 E(ANGL)=738.994 | | E(DIHE)=2600.965 E(IMPR)=282.147 E(VDW )=-6598.551 E(ELEC)=-22078.356 | | E(HARM)=0.000 E(CDIH)=6.049 E(NOE )=12.856 E(SANI)=94.939 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-24128.250 grad(E)=15.027 E(BOND)=851.076 E(ANGL)=713.367 | | E(DIHE)=2601.298 E(IMPR)=204.629 E(VDW )=-6519.106 E(ELEC)=-22093.416 | | E(HARM)=0.000 E(CDIH)=6.119 E(NOE )=12.880 E(SANI)=94.902 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0000 ----------------------- | Etotal =-24223.995 grad(E)=10.699 E(BOND)=844.755 E(ANGL)=724.690 | | E(DIHE)=2600.544 E(IMPR)=184.450 E(VDW )=-6602.202 E(ELEC)=-22090.005 | | E(HARM)=0.000 E(CDIH)=6.200 E(NOE )=12.756 E(SANI)=94.817 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-24225.650 grad(E)=12.056 E(BOND)=845.258 E(ANGL)=728.462 | | E(DIHE)=2600.449 E(IMPR)=190.138 E(VDW )=-6614.251 E(ELEC)=-22089.470 | | E(HARM)=0.000 E(CDIH)=6.216 E(NOE )=12.739 E(SANI)=94.809 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0000 ----------------------- | Etotal =-24324.943 grad(E)=9.546 E(BOND)=817.738 E(ANGL)=703.698 | | E(DIHE)=2599.860 E(IMPR)=189.099 E(VDW )=-6692.099 E(ELEC)=-22057.736 | | E(HARM)=0.000 E(CDIH)=6.703 E(NOE )=12.705 E(SANI)=95.089 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-24343.784 grad(E)=14.355 E(BOND)=809.325 E(ANGL)=698.017 | | E(DIHE)=2599.588 E(IMPR)=213.214 E(VDW )=-6742.377 E(ELEC)=-22036.606 | | E(HARM)=0.000 E(CDIH)=7.069 E(NOE )=12.688 E(SANI)=95.298 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-24489.241 grad(E)=11.017 E(BOND)=775.486 E(ANGL)=707.507 | | E(DIHE)=2599.209 E(IMPR)=195.490 E(VDW )=-6809.229 E(ELEC)=-22072.893 | | E(HARM)=0.000 E(CDIH)=7.590 E(NOE )=12.383 E(SANI)=95.216 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-24497.375 grad(E)=13.233 E(BOND)=774.068 E(ANGL)=719.713 | | E(DIHE)=2599.177 E(IMPR)=204.950 E(VDW )=-6827.100 E(ELEC)=-22083.465 | | E(HARM)=0.000 E(CDIH)=7.764 E(NOE )=12.302 E(SANI)=95.215 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-24455.388 grad(E)=36.853 E(BOND)=740.437 E(ANGL)=722.261 | | E(DIHE)=2599.510 E(IMPR)=372.538 E(VDW )=-6881.579 E(ELEC)=-22123.384 | | E(HARM)=0.000 E(CDIH)=7.493 E(NOE )=12.117 E(SANI)=95.219 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-24562.337 grad(E)=14.503 E(BOND)=753.491 E(ANGL)=715.393 | | E(DIHE)=2599.261 E(IMPR)=208.000 E(VDW )=-6852.448 E(ELEC)=-22101.085 | | E(HARM)=0.000 E(CDIH)=7.637 E(NOE )=12.213 E(SANI)=95.200 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0000 ----------------------- | Etotal =-24668.026 grad(E)=10.062 E(BOND)=726.319 E(ANGL)=692.518 | | E(DIHE)=2599.027 E(IMPR)=188.702 E(VDW )=-6880.793 E(ELEC)=-22108.584 | | E(HARM)=0.000 E(CDIH)=7.336 E(NOE )=12.194 E(SANI)=95.255 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-24739.025 grad(E)=11.954 E(BOND)=709.012 E(ANGL)=685.092 | | E(DIHE)=2598.821 E(IMPR)=198.202 E(VDW )=-6924.077 E(ELEC)=-22120.589 | | E(HARM)=0.000 E(CDIH)=6.892 E(NOE )=12.192 E(SANI)=95.431 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-24832.609 grad(E)=13.825 E(BOND)=697.811 E(ANGL)=670.007 | | E(DIHE)=2598.658 E(IMPR)=186.408 E(VDW )=-6921.260 E(ELEC)=-22178.117 | | E(HARM)=0.000 E(CDIH)=6.627 E(NOE )=12.136 E(SANI)=95.120 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-24834.712 grad(E)=12.031 E(BOND)=697.544 E(ANGL)=669.705 | | E(DIHE)=2598.660 E(IMPR)=178.422 E(VDW )=-6922.223 E(ELEC)=-22170.771 | | E(HARM)=0.000 E(CDIH)=6.657 E(NOE )=12.141 E(SANI)=95.152 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-24925.132 grad(E)=15.577 E(BOND)=689.470 E(ANGL)=613.395 | | E(DIHE)=2599.059 E(IMPR)=190.594 E(VDW )=-6950.695 E(ELEC)=-22181.516 | | E(HARM)=0.000 E(CDIH)=7.234 E(NOE )=12.193 E(SANI)=95.135 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-24925.399 grad(E)=14.735 E(BOND)=689.186 E(ANGL)=615.311 | | E(DIHE)=2599.027 E(IMPR)=186.917 E(VDW )=-6949.378 E(ELEC)=-22180.987 | | E(HARM)=0.000 E(CDIH)=7.202 E(NOE )=12.189 E(SANI)=95.134 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0000 ----------------------- | Etotal =-25002.916 grad(E)=13.773 E(BOND)=698.992 E(ANGL)=586.444 | | E(DIHE)=2599.745 E(IMPR)=178.884 E(VDW )=-6958.368 E(ELEC)=-22223.543 | | E(HARM)=0.000 E(CDIH)=7.797 E(NOE )=12.159 E(SANI)=94.975 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-25004.603 grad(E)=11.994 E(BOND)=696.133 E(ANGL)=588.089 | | E(DIHE)=2599.636 E(IMPR)=172.482 E(VDW )=-6957.630 E(ELEC)=-22218.181 | | E(HARM)=0.000 E(CDIH)=7.716 E(NOE )=12.161 E(SANI)=94.991 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0000 ----------------------- | Etotal =-25061.597 grad(E)=8.620 E(BOND)=701.716 E(ANGL)=583.049 | | E(DIHE)=2600.011 E(IMPR)=163.208 E(VDW )=-6935.779 E(ELEC)=-22288.063 | | E(HARM)=0.000 E(CDIH)=7.572 E(NOE )=12.002 E(SANI)=94.687 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-25063.352 grad(E)=9.780 E(BOND)=704.945 E(ANGL)=583.406 | | E(DIHE)=2600.117 E(IMPR)=167.432 E(VDW )=-6930.721 E(ELEC)=-22302.672 | | E(HARM)=0.000 E(CDIH)=7.543 E(NOE )=11.971 E(SANI)=94.627 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0001 ----------------------- | Etotal =-25137.182 grad(E)=6.929 E(BOND)=710.924 E(ANGL)=564.547 | | E(DIHE)=2600.039 E(IMPR)=154.314 E(VDW )=-6946.596 E(ELEC)=-22334.348 | | E(HARM)=0.000 E(CDIH)=7.364 E(NOE )=11.879 E(SANI)=94.695 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-25167.806 grad(E)=10.428 E(BOND)=729.655 E(ANGL)=554.357 | | E(DIHE)=2600.072 E(IMPR)=169.118 E(VDW )=-6963.196 E(ELEC)=-22371.576 | | E(HARM)=0.000 E(CDIH)=7.174 E(NOE )=11.782 E(SANI)=94.807 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-25076.346 grad(E)=34.922 E(BOND)=785.736 E(ANGL)=554.824 | | E(DIHE)=2599.728 E(IMPR)=318.785 E(VDW )=-6986.451 E(ELEC)=-22462.051 | | E(HARM)=0.000 E(CDIH)=6.563 E(NOE )=11.572 E(SANI)=94.948 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-25204.078 grad(E)=10.317 E(BOND)=743.418 E(ANGL)=549.049 | | E(DIHE)=2599.912 E(IMPR)=165.549 E(VDW )=-6972.449 E(ELEC)=-22403.037 | | E(HARM)=0.000 E(CDIH)=6.944 E(NOE )=11.702 E(SANI)=94.834 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0000 ----------------------- | Etotal =-25255.522 grad(E)=6.831 E(BOND)=753.816 E(ANGL)=541.611 | | E(DIHE)=2599.860 E(IMPR)=151.888 E(VDW )=-6986.290 E(ELEC)=-22429.628 | | E(HARM)=0.000 E(CDIH)=6.743 E(NOE )=11.642 E(SANI)=94.837 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-25266.561 grad(E)=9.119 E(BOND)=765.171 E(ANGL)=540.723 | | E(DIHE)=2599.877 E(IMPR)=158.972 E(VDW )=-6995.533 E(ELEC)=-22448.842 | | E(HARM)=0.000 E(CDIH)=6.609 E(NOE )=11.604 E(SANI)=94.859 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-25324.745 grad(E)=8.071 E(BOND)=772.662 E(ANGL)=527.992 | | E(DIHE)=2600.178 E(IMPR)=153.235 E(VDW )=-7056.398 E(ELEC)=-22435.870 | | E(HARM)=0.000 E(CDIH)=6.718 E(NOE )=11.667 E(SANI)=95.072 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-25325.206 grad(E)=8.898 E(BOND)=774.279 E(ANGL)=527.898 | | E(DIHE)=2600.222 E(IMPR)=155.676 E(VDW )=-7062.183 E(ELEC)=-22434.598 | | E(HARM)=0.000 E(CDIH)=6.729 E(NOE )=11.674 E(SANI)=95.097 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-25366.334 grad(E)=10.422 E(BOND)=782.971 E(ANGL)=524.078 | | E(DIHE)=2600.775 E(IMPR)=164.132 E(VDW )=-7089.886 E(ELEC)=-22461.493 | | E(HARM)=0.000 E(CDIH)=6.575 E(NOE )=11.673 E(SANI)=94.841 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-25366.637 grad(E)=9.645 E(BOND)=781.757 E(ANGL)=523.783 | | E(DIHE)=2600.721 E(IMPR)=161.178 E(VDW )=-7087.807 E(ELEC)=-22459.387 | | E(HARM)=0.000 E(CDIH)=6.587 E(NOE )=11.673 E(SANI)=94.859 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0000 ----------------------- | Etotal =-25408.523 grad(E)=10.494 E(BOND)=786.597 E(ANGL)=520.801 | | E(DIHE)=2601.665 E(IMPR)=161.846 E(VDW )=-7124.051 E(ELEC)=-22468.275 | | E(HARM)=0.000 E(CDIH)=6.520 E(NOE )=11.718 E(SANI)=94.656 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-25408.528 grad(E)=10.611 E(BOND)=786.702 E(ANGL)=520.827 | | E(DIHE)=2601.677 E(IMPR)=162.189 E(VDW )=-7124.442 E(ELEC)=-22468.372 | | E(HARM)=0.000 E(CDIH)=6.519 E(NOE )=11.719 E(SANI)=94.654 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0000 ----------------------- | Etotal =-25468.284 grad(E)=6.215 E(BOND)=787.359 E(ANGL)=512.593 | | E(DIHE)=2602.276 E(IMPR)=150.895 E(VDW )=-7188.063 E(ELEC)=-22446.463 | | E(HARM)=0.000 E(CDIH)=6.633 E(NOE )=11.844 E(SANI)=94.639 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-25481.543 grad(E)=8.252 E(BOND)=793.594 E(ANGL)=511.856 | | E(DIHE)=2602.787 E(IMPR)=161.058 E(VDW )=-7234.038 E(ELEC)=-22430.125 | | E(HARM)=0.000 E(CDIH)=6.738 E(NOE )=11.946 E(SANI)=94.642 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-25542.488 grad(E)=6.640 E(BOND)=791.379 E(ANGL)=511.841 | | E(DIHE)=2602.411 E(IMPR)=155.112 E(VDW )=-7294.177 E(ELEC)=-22422.299 | | E(HARM)=0.000 E(CDIH)=6.717 E(NOE )=12.064 E(SANI)=94.465 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-25573.676 grad(E)=10.375 E(BOND)=799.246 E(ANGL)=529.274 | | E(DIHE)=2602.033 E(IMPR)=167.445 E(VDW )=-7373.855 E(ELEC)=-22411.067 | | E(HARM)=0.000 E(CDIH)=6.718 E(NOE )=12.250 E(SANI)=94.280 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0001 ----------------------- | Etotal =-25573.233 grad(E)=25.159 E(BOND)=807.729 E(ANGL)=552.565 | | E(DIHE)=2601.478 E(IMPR)=237.735 E(VDW )=-7516.839 E(ELEC)=-22369.630 | | E(HARM)=0.000 E(CDIH)=7.032 E(NOE )=12.636 E(SANI)=94.062 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-25619.536 grad(E)=11.367 E(BOND)=800.066 E(ANGL)=536.722 | | E(DIHE)=2601.694 E(IMPR)=165.531 E(VDW )=-7446.435 E(ELEC)=-22390.560 | | E(HARM)=0.000 E(CDIH)=6.867 E(NOE )=12.434 E(SANI)=94.146 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0000 ----------------------- | Etotal =-25678.175 grad(E)=7.747 E(BOND)=796.777 E(ANGL)=537.585 | | E(DIHE)=2601.577 E(IMPR)=160.230 E(VDW )=-7521.447 E(ELEC)=-22366.578 | | E(HARM)=0.000 E(CDIH)=7.086 E(NOE )=12.634 E(SANI)=93.960 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-25683.192 grad(E)=9.807 E(BOND)=797.811 E(ANGL)=540.398 | | E(DIHE)=2601.561 E(IMPR)=170.274 E(VDW )=-7549.848 E(ELEC)=-22357.184 | | E(HARM)=0.000 E(CDIH)=7.175 E(NOE )=12.717 E(SANI)=93.904 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0001 ----------------------- | Etotal =-25749.613 grad(E)=6.958 E(BOND)=792.534 E(ANGL)=543.798 | | E(DIHE)=2602.295 E(IMPR)=157.308 E(VDW )=-7620.970 E(ELEC)=-22338.384 | | E(HARM)=0.000 E(CDIH)=7.336 E(NOE )=12.917 E(SANI)=93.553 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-25766.348 grad(E)=9.469 E(BOND)=797.002 E(ANGL)=555.881 | | E(DIHE)=2603.013 E(IMPR)=163.271 E(VDW )=-7676.455 E(ELEC)=-22322.948 | | E(HARM)=0.000 E(CDIH)=7.475 E(NOE )=13.096 E(SANI)=93.317 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-25809.946 grad(E)=15.909 E(BOND)=796.345 E(ANGL)=557.942 | | E(DIHE)=2603.895 E(IMPR)=189.399 E(VDW )=-7850.032 E(ELEC)=-22222.425 | | E(HARM)=0.000 E(CDIH)=8.096 E(NOE )=13.611 E(SANI)=93.224 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-25822.643 grad(E)=10.084 E(BOND)=793.462 E(ANGL)=552.819 | | E(DIHE)=2603.572 E(IMPR)=163.012 E(VDW )=-7795.299 E(ELEC)=-22254.770 | | E(HARM)=0.000 E(CDIH)=7.885 E(NOE )=13.438 E(SANI)=93.238 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0001 ----------------------- | Etotal =-25878.019 grad(E)=11.101 E(BOND)=774.827 E(ANGL)=571.610 | | E(DIHE)=2604.121 E(IMPR)=169.370 E(VDW )=-7896.811 E(ELEC)=-22215.477 | | E(HARM)=0.000 E(CDIH)=7.820 E(NOE )=13.696 E(SANI)=92.826 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-25878.212 grad(E)=11.728 E(BOND)=774.217 E(ANGL)=573.505 | | E(DIHE)=2604.162 E(IMPR)=171.604 E(VDW )=-7903.026 E(ELEC)=-22213.009 | | E(HARM)=0.000 E(CDIH)=7.818 E(NOE )=13.714 E(SANI)=92.802 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0000 ----------------------- | Etotal =-25915.695 grad(E)=10.660 E(BOND)=763.777 E(ANGL)=613.045 | | E(DIHE)=2604.500 E(IMPR)=166.197 E(VDW )=-7989.993 E(ELEC)=-22187.086 | | E(HARM)=0.000 E(CDIH)=7.602 E(NOE )=13.919 E(SANI)=92.344 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-25920.142 grad(E)=7.707 E(BOND)=763.983 E(ANGL)=601.039 | | E(DIHE)=2604.399 E(IMPR)=158.993 E(VDW )=-7969.058 E(ELEC)=-22193.466 | | E(HARM)=0.000 E(CDIH)=7.651 E(NOE )=13.866 E(SANI)=92.450 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0000 ----------------------- | Etotal =-25957.608 grad(E)=6.112 E(BOND)=751.882 E(ANGL)=594.231 | | E(DIHE)=2604.402 E(IMPR)=153.969 E(VDW )=-8009.812 E(ELEC)=-22166.527 | | E(HARM)=0.000 E(CDIH)=7.789 E(NOE )=13.944 E(SANI)=92.515 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-26015.603 grad(E)=8.876 E(BOND)=728.692 E(ANGL)=592.968 | | E(DIHE)=2604.790 E(IMPR)=162.869 E(VDW )=-8148.698 E(ELEC)=-22071.637 | | E(HARM)=0.000 E(CDIH)=8.347 E(NOE )=14.244 E(SANI)=92.822 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-25943.349 grad(E)=29.249 E(BOND)=734.282 E(ANGL)=620.595 | | E(DIHE)=2606.435 E(IMPR)=282.924 E(VDW )=-8292.218 E(ELEC)=-22011.114 | | E(HARM)=0.000 E(CDIH)=8.389 E(NOE )=14.405 E(SANI)=92.954 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-26050.125 grad(E)=9.686 E(BOND)=721.338 E(ANGL)=594.655 | | E(DIHE)=2605.254 E(IMPR)=165.131 E(VDW )=-8202.170 E(ELEC)=-22049.821 | | E(HARM)=0.000 E(CDIH)=8.355 E(NOE )=14.292 E(SANI)=92.841 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0000 ----------------------- | Etotal =-26093.346 grad(E)=7.287 E(BOND)=716.720 E(ANGL)=591.984 | | E(DIHE)=2605.525 E(IMPR)=157.775 E(VDW )=-8256.875 E(ELEC)=-22024.216 | | E(HARM)=0.000 E(CDIH)=8.450 E(NOE )=14.336 E(SANI)=92.953 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-26096.324 grad(E)=9.325 E(BOND)=716.868 E(ANGL)=593.176 | | E(DIHE)=2605.660 E(IMPR)=162.768 E(VDW )=-8275.129 E(ELEC)=-22015.501 | | E(HARM)=0.000 E(CDIH)=8.483 E(NOE )=14.354 E(SANI)=92.997 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-26140.613 grad(E)=7.612 E(BOND)=712.705 E(ANGL)=587.979 | | E(DIHE)=2606.036 E(IMPR)=163.266 E(VDW )=-8370.936 E(ELEC)=-21956.454 | | E(HARM)=0.000 E(CDIH)=8.939 E(NOE )=14.479 E(SANI)=93.374 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-26140.662 grad(E)=7.315 E(BOND)=712.644 E(ANGL)=587.899 | | E(DIHE)=2606.022 E(IMPR)=162.267 E(VDW )=-8367.895 E(ELEC)=-21958.359 | | E(HARM)=0.000 E(CDIH)=8.924 E(NOE )=14.475 E(SANI)=93.361 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-26173.263 grad(E)=5.758 E(BOND)=713.766 E(ANGL)=591.498 | | E(DIHE)=2605.978 E(IMPR)=159.982 E(VDW )=-8420.182 E(ELEC)=-21941.153 | | E(HARM)=0.000 E(CDIH)=8.990 E(NOE )=14.482 E(SANI)=93.376 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-26184.132 grad(E)=8.068 E(BOND)=719.028 E(ANGL)=600.729 | | E(DIHE)=2605.969 E(IMPR)=168.548 E(VDW )=-8471.432 E(ELEC)=-21923.936 | | E(HARM)=0.000 E(CDIH)=9.061 E(NOE )=14.494 E(SANI)=93.406 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-26224.925 grad(E)=10.602 E(BOND)=731.704 E(ANGL)=610.182 | | E(DIHE)=2606.142 E(IMPR)=171.570 E(VDW )=-8566.487 E(ELEC)=-21895.032 | | E(HARM)=0.000 E(CDIH)=9.100 E(NOE )=14.504 E(SANI)=93.393 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-26225.079 grad(E)=9.982 E(BOND)=730.656 E(ANGL)=609.237 | | E(DIHE)=2606.125 E(IMPR)=169.698 E(VDW )=-8561.085 E(ELEC)=-21896.703 | | E(HARM)=0.000 E(CDIH)=9.097 E(NOE )=14.503 E(SANI)=93.392 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0000 ----------------------- | Etotal =-26262.426 grad(E)=8.649 E(BOND)=745.915 E(ANGL)=610.085 | | E(DIHE)=2606.401 E(IMPR)=172.409 E(VDW )=-8649.697 E(ELEC)=-21864.660 | | E(HARM)=0.000 E(CDIH)=9.134 E(NOE )=14.527 E(SANI)=93.460 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-26262.720 grad(E)=7.887 E(BOND)=744.339 E(ANGL)=609.605 | | E(DIHE)=2606.372 E(IMPR)=169.721 E(VDW )=-8642.601 E(ELEC)=-21867.265 | | E(HARM)=0.000 E(CDIH)=9.131 E(NOE )=14.525 E(SANI)=93.452 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0000 ----------------------- | Etotal =-26300.266 grad(E)=6.253 E(BOND)=751.040 E(ANGL)=598.253 | | E(DIHE)=2606.802 E(IMPR)=165.685 E(VDW )=-8687.436 E(ELEC)=-21851.685 | | E(HARM)=0.000 E(CDIH)=9.053 E(NOE )=14.521 E(SANI)=93.502 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-26336.192 grad(E)=9.105 E(BOND)=778.952 E(ANGL)=589.106 | | E(DIHE)=2608.024 E(IMPR)=174.265 E(VDW )=-8788.341 E(ELEC)=-21815.316 | | E(HARM)=0.000 E(CDIH)=8.891 E(NOE )=14.533 E(SANI)=93.693 | ------------------------------------------------------------------------------- NBONDS: found 793331 intra-atom interactions --------------- cycle= 113 ------ stepsize= 0.0001 ----------------------- | Etotal =-26322.279 grad(E)=22.230 E(BOND)=817.850 E(ANGL)=588.448 | | E(DIHE)=2609.416 E(IMPR)=230.922 E(VDW )=-8902.399 E(ELEC)=-21783.448 | | E(HARM)=0.000 E(CDIH)=8.436 E(NOE )=14.470 E(SANI)=94.027 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-26369.793 grad(E)=9.282 E(BOND)=792.762 E(ANGL)=583.674 | | E(DIHE)=2608.569 E(IMPR)=170.783 E(VDW )=-8841.729 E(ELEC)=-21800.841 | | E(HARM)=0.000 E(CDIH)=8.673 E(NOE )=14.495 E(SANI)=93.823 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0000 ----------------------- | Etotal =-26411.742 grad(E)=6.684 E(BOND)=793.862 E(ANGL)=571.785 | | E(DIHE)=2608.602 E(IMPR)=166.721 E(VDW )=-8892.224 E(ELEC)=-21777.614 | | E(HARM)=0.000 E(CDIH)=8.609 E(NOE )=14.468 E(SANI)=94.048 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-26414.528 grad(E)=8.449 E(BOND)=795.597 E(ANGL)=569.839 | | E(DIHE)=2608.638 E(IMPR)=172.699 E(VDW )=-8908.602 E(ELEC)=-21769.879 | | E(HARM)=0.000 E(CDIH)=8.590 E(NOE )=14.461 E(SANI)=94.128 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-26456.586 grad(E)=7.733 E(BOND)=789.058 E(ANGL)=559.120 | | E(DIHE)=2608.159 E(IMPR)=169.948 E(VDW )=-8968.538 E(ELEC)=-21731.895 | | E(HARM)=0.000 E(CDIH)=8.659 E(NOE )=14.434 E(SANI)=94.470 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-26457.351 grad(E)=8.867 E(BOND)=788.973 E(ANGL)=558.839 | | E(DIHE)=2608.101 E(IMPR)=172.713 E(VDW )=-8977.566 E(ELEC)=-21726.038 | | E(HARM)=0.000 E(CDIH)=8.671 E(NOE )=14.431 E(SANI)=94.525 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-26488.065 grad(E)=8.472 E(BOND)=790.054 E(ANGL)=562.874 | | E(DIHE)=2607.929 E(IMPR)=167.621 E(VDW )=-9023.063 E(ELEC)=-21710.845 | | E(HARM)=0.000 E(CDIH)=8.382 E(NOE )=14.289 E(SANI)=94.695 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-26489.661 grad(E)=6.998 E(BOND)=788.581 E(ANGL)=560.685 | | E(DIHE)=2607.949 E(IMPR)=164.424 E(VDW )=-9015.081 E(ELEC)=-21713.623 | | E(HARM)=0.000 E(CDIH)=8.432 E(NOE )=14.313 E(SANI)=94.660 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-26515.254 grad(E)=7.448 E(BOND)=784.241 E(ANGL)=551.615 | | E(DIHE)=2608.342 E(IMPR)=164.025 E(VDW )=-9034.072 E(ELEC)=-21706.615 | | E(HARM)=0.000 E(CDIH)=8.287 E(NOE )=14.232 E(SANI)=94.690 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-26515.608 grad(E)=8.372 E(BOND)=783.991 E(ANGL)=550.872 | | E(DIHE)=2608.402 E(IMPR)=166.138 E(VDW )=-9036.512 E(ELEC)=-21705.685 | | E(HARM)=0.000 E(CDIH)=8.269 E(NOE )=14.222 E(SANI)=94.695 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0000 ----------------------- | Etotal =-26552.629 grad(E)=5.099 E(BOND)=775.067 E(ANGL)=535.628 | | E(DIHE)=2608.835 E(IMPR)=159.809 E(VDW )=-9067.628 E(ELEC)=-21681.708 | | E(HARM)=0.000 E(CDIH)=8.332 E(NOE )=14.182 E(SANI)=94.855 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-26560.882 grad(E)=7.186 E(BOND)=772.444 E(ANGL)=530.131 | | E(DIHE)=2609.224 E(IMPR)=163.768 E(VDW )=-9090.126 E(ELEC)=-21663.867 | | E(HARM)=0.000 E(CDIH)=8.391 E(NOE )=14.155 E(SANI)=94.996 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-26591.772 grad(E)=9.084 E(BOND)=764.928 E(ANGL)=517.901 | | E(DIHE)=2609.090 E(IMPR)=164.126 E(VDW )=-9130.506 E(ELEC)=-21635.169 | | E(HARM)=0.000 E(CDIH)=8.481 E(NOE )=14.113 E(SANI)=95.264 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-26591.808 grad(E)=9.404 E(BOND)=764.805 E(ANGL)=517.628 | | E(DIHE)=2609.087 E(IMPR)=164.858 E(VDW )=-9131.913 E(ELEC)=-21634.145 | | E(HARM)=0.000 E(CDIH)=8.484 E(NOE )=14.112 E(SANI)=95.275 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0000 ----------------------- | Etotal =-26630.429 grad(E)=5.875 E(BOND)=759.221 E(ANGL)=512.309 | | E(DIHE)=2608.440 E(IMPR)=157.881 E(VDW )=-9162.046 E(ELEC)=-21624.084 | | E(HARM)=0.000 E(CDIH)=8.357 E(NOE )=14.028 E(SANI)=95.465 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-26632.967 grad(E)=6.789 E(BOND)=759.251 E(ANGL)=513.164 | | E(DIHE)=2608.277 E(IMPR)=160.711 E(VDW )=-9171.492 E(ELEC)=-21620.744 | | E(HARM)=0.000 E(CDIH)=8.319 E(NOE )=14.004 E(SANI)=95.544 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-26659.436 grad(E)=6.769 E(BOND)=749.516 E(ANGL)=513.602 | | E(DIHE)=2607.671 E(IMPR)=160.948 E(VDW )=-9185.945 E(ELEC)=-21622.986 | | E(HARM)=0.000 E(CDIH)=8.212 E(NOE )=13.948 E(SANI)=95.598 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-26660.355 grad(E)=8.077 E(BOND)=748.077 E(ANGL)=514.889 | | E(DIHE)=2607.546 E(IMPR)=163.924 E(VDW )=-9189.049 E(ELEC)=-21623.484 | | E(HARM)=0.000 E(CDIH)=8.191 E(NOE )=13.937 E(SANI)=95.614 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0000 ----------------------- | Etotal =-26694.256 grad(E)=5.503 E(BOND)=734.220 E(ANGL)=512.797 | | E(DIHE)=2606.866 E(IMPR)=158.733 E(VDW )=-9218.119 E(ELEC)=-21606.820 | | E(HARM)=0.000 E(CDIH)=8.317 E(NOE )=13.936 E(SANI)=95.814 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-26696.312 grad(E)=7.091 E(BOND)=731.543 E(ANGL)=514.385 | | E(DIHE)=2606.683 E(IMPR)=161.453 E(VDW )=-9226.974 E(ELEC)=-21601.585 | | E(HARM)=0.000 E(CDIH)=8.363 E(NOE )=13.937 E(SANI)=95.885 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0001 ----------------------- | Etotal =-26717.796 grad(E)=7.757 E(BOND)=719.792 E(ANGL)=513.347 | | E(DIHE)=2606.817 E(IMPR)=160.625 E(VDW )=-9256.504 E(ELEC)=-21580.273 | | E(HARM)=0.000 E(CDIH)=8.442 E(NOE )=13.950 E(SANI)=96.008 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-26718.172 grad(E)=6.821 E(BOND)=720.762 E(ANGL)=512.997 | | E(DIHE)=2606.796 E(IMPR)=158.801 E(VDW )=-9253.157 E(ELEC)=-21582.743 | | E(HARM)=0.000 E(CDIH)=8.432 E(NOE )=13.948 E(SANI)=95.992 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0000 ----------------------- | Etotal =-26738.658 grad(E)=4.959 E(BOND)=710.844 E(ANGL)=511.358 | | E(DIHE)=2607.263 E(IMPR)=157.248 E(VDW )=-9265.248 E(ELEC)=-21578.066 | | E(HARM)=0.000 E(CDIH)=8.189 E(NOE )=13.920 E(SANI)=95.834 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-26739.304 grad(E)=5.570 E(BOND)=709.467 E(ANGL)=511.873 | | E(DIHE)=2607.374 E(IMPR)=158.889 E(VDW )=-9267.693 E(ELEC)=-21577.072 | | E(HARM)=0.000 E(CDIH)=8.140 E(NOE )=13.915 E(SANI)=95.804 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0001 ----------------------- | Etotal =-26761.171 grad(E)=4.303 E(BOND)=700.815 E(ANGL)=503.956 | | E(DIHE)=2607.697 E(IMPR)=156.519 E(VDW )=-9281.037 E(ELEC)=-21566.543 | | E(HARM)=0.000 E(CDIH)=7.895 E(NOE )=13.892 E(SANI)=95.635 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-26763.904 grad(E)=5.790 E(BOND)=698.238 E(ANGL)=502.200 | | E(DIHE)=2607.886 E(IMPR)=159.337 E(VDW )=-9287.502 E(ELEC)=-21561.282 | | E(HARM)=0.000 E(CDIH)=7.779 E(NOE )=13.882 E(SANI)=95.558 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-26769.989 grad(E)=11.685 E(BOND)=686.831 E(ANGL)=490.320 | | E(DIHE)=2607.417 E(IMPR)=178.651 E(VDW )=-9310.080 E(ELEC)=-21540.016 | | E(HARM)=0.000 E(CDIH)=7.625 E(NOE )=13.841 E(SANI)=95.421 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-26777.947 grad(E)=6.204 E(BOND)=690.767 E(ANGL)=493.983 | | E(DIHE)=2607.596 E(IMPR)=162.298 E(VDW )=-9300.469 E(ELEC)=-21549.147 | | E(HARM)=0.000 E(CDIH)=7.689 E(NOE )=13.858 E(SANI)=95.477 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0000 ----------------------- | Etotal =-26797.919 grad(E)=4.522 E(BOND)=682.032 E(ANGL)=488.755 | | E(DIHE)=2607.475 E(IMPR)=160.050 E(VDW )=-9319.601 E(ELEC)=-21533.453 | | E(HARM)=0.000 E(CDIH)=7.603 E(NOE )=13.822 E(SANI)=95.399 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-26802.242 grad(E)=6.351 E(BOND)=677.453 E(ANGL)=487.390 | | E(DIHE)=2607.419 E(IMPR)=164.136 E(VDW )=-9333.328 E(ELEC)=-21522.004 | | E(HARM)=0.000 E(CDIH)=7.544 E(NOE )=13.797 E(SANI)=95.351 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-26817.798 grad(E)=9.092 E(BOND)=665.289 E(ANGL)=489.855 | | E(DIHE)=2607.499 E(IMPR)=173.992 E(VDW )=-9379.545 E(ELEC)=-21491.064 | | E(HARM)=0.000 E(CDIH)=7.246 E(NOE )=13.725 E(SANI)=95.205 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-26820.104 grad(E)=6.484 E(BOND)=667.839 E(ANGL)=488.637 | | E(DIHE)=2607.468 E(IMPR)=166.449 E(VDW )=-9367.556 E(ELEC)=-21499.245 | | E(HARM)=0.000 E(CDIH)=7.324 E(NOE )=13.742 E(SANI)=95.239 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0000 ----------------------- | Etotal =-26845.398 grad(E)=4.090 E(BOND)=659.665 E(ANGL)=491.639 | | E(DIHE)=2607.676 E(IMPR)=162.477 E(VDW )=-9404.019 E(ELEC)=-21478.853 | | E(HARM)=0.000 E(CDIH)=7.155 E(NOE )=13.681 E(SANI)=95.180 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-26850.707 grad(E)=5.211 E(BOND)=656.171 E(ANGL)=496.689 | | E(DIHE)=2607.872 E(IMPR)=166.447 E(VDW )=-9429.399 E(ELEC)=-21464.317 | | E(HARM)=0.000 E(CDIH)=7.038 E(NOE )=13.642 E(SANI)=95.150 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-26873.519 grad(E)=6.007 E(BOND)=653.832 E(ANGL)=502.701 | | E(DIHE)=2608.060 E(IMPR)=166.970 E(VDW )=-9474.460 E(ELEC)=-21446.059 | | E(HARM)=0.000 E(CDIH)=6.817 E(NOE )=13.562 E(SANI)=95.058 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-26874.096 grad(E)=7.051 E(BOND)=653.826 E(ANGL)=504.423 | | E(DIHE)=2608.102 E(IMPR)=169.540 E(VDW )=-9482.702 E(ELEC)=-21442.653 | | E(HARM)=0.000 E(CDIH)=6.777 E(NOE )=13.548 E(SANI)=95.043 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-26891.045 grad(E)=8.884 E(BOND)=656.393 E(ANGL)=514.179 | | E(DIHE)=2608.337 E(IMPR)=175.385 E(VDW )=-9536.311 E(ELEC)=-21424.004 | | E(HARM)=0.000 E(CDIH)=6.607 E(NOE )=13.448 E(SANI)=94.921 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-26892.436 grad(E)=6.813 E(BOND)=655.422 E(ANGL)=511.483 | | E(DIHE)=2608.279 E(IMPR)=170.253 E(VDW )=-9524.893 E(ELEC)=-21428.034 | | E(HARM)=0.000 E(CDIH)=6.642 E(NOE )=13.469 E(SANI)=94.945 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0000 ----------------------- | Etotal =-26918.043 grad(E)=4.294 E(BOND)=658.595 E(ANGL)=516.499 | | E(DIHE)=2608.207 E(IMPR)=164.407 E(VDW )=-9563.890 E(ELEC)=-21416.714 | | E(HARM)=0.000 E(CDIH)=6.629 E(NOE )=13.385 E(SANI)=94.840 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-26926.459 grad(E)=5.163 E(BOND)=664.675 E(ANGL)=524.746 | | E(DIHE)=2608.201 E(IMPR)=168.397 E(VDW )=-9601.657 E(ELEC)=-21405.503 | | E(HARM)=0.000 E(CDIH)=6.622 E(NOE )=13.308 E(SANI)=94.752 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0001 ----------------------- | Etotal =-26956.494 grad(E)=3.787 E(BOND)=668.637 E(ANGL)=529.222 | | E(DIHE)=2608.492 E(IMPR)=163.226 E(VDW )=-9649.497 E(ELEC)=-21391.056 | | E(HARM)=0.000 E(CDIH)=6.685 E(NOE )=13.218 E(SANI)=94.578 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-26968.899 grad(E)=5.504 E(BOND)=679.218 E(ANGL)=540.822 | | E(DIHE)=2608.943 E(IMPR)=166.188 E(VDW )=-9704.310 E(ELEC)=-21374.053 | | E(HARM)=0.000 E(CDIH)=6.767 E(NOE )=13.124 E(SANI)=94.403 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-26914.165 grad(E)=26.189 E(BOND)=694.532 E(ANGL)=551.766 | | E(DIHE)=2610.339 E(IMPR)=257.784 E(VDW )=-9810.201 E(ELEC)=-21332.328 | | E(HARM)=0.000 E(CDIH)=6.736 E(NOE )=13.004 E(SANI)=94.202 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-26981.761 grad(E)=7.045 E(BOND)=682.119 E(ANGL)=542.462 | | E(DIHE)=2609.341 E(IMPR)=168.496 E(VDW )=-9736.934 E(ELEC)=-21361.414 | | E(HARM)=0.000 E(CDIH)=6.754 E(NOE )=13.083 E(SANI)=94.333 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0000 ----------------------- | Etotal =-27003.467 grad(E)=5.161 E(BOND)=683.717 E(ANGL)=541.908 | | E(DIHE)=2609.549 E(IMPR)=164.862 E(VDW )=-9770.779 E(ELEC)=-21346.757 | | E(HARM)=0.000 E(CDIH)=6.695 E(NOE )=13.052 E(SANI)=94.284 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-27023.142 grad(E)=5.593 E(BOND)=694.099 E(ANGL)=548.899 | | E(DIHE)=2610.109 E(IMPR)=168.230 E(VDW )=-9844.015 E(ELEC)=-21314.256 | | E(HARM)=0.000 E(CDIH)=6.586 E(NOE )=13.000 E(SANI)=94.207 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0001 ----------------------- | Etotal =-27046.432 grad(E)=6.368 E(BOND)=705.649 E(ANGL)=548.525 | | E(DIHE)=2610.234 E(IMPR)=170.179 E(VDW )=-9915.653 E(ELEC)=-21278.988 | | E(HARM)=0.000 E(CDIH)=6.416 E(NOE )=13.000 E(SANI)=94.206 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-27046.710 grad(E)=5.718 E(BOND)=704.228 E(ANGL)=548.259 | | E(DIHE)=2610.217 E(IMPR)=168.143 E(VDW )=-9908.753 E(ELEC)=-21282.439 | | E(HARM)=0.000 E(CDIH)=6.432 E(NOE )=12.999 E(SANI)=94.204 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-27066.797 grad(E)=8.475 E(BOND)=720.579 E(ANGL)=541.982 | | E(DIHE)=2609.653 E(IMPR)=174.423 E(VDW )=-9976.455 E(ELEC)=-21250.666 | | E(HARM)=0.000 E(CDIH)=6.420 E(NOE )=13.002 E(SANI)=94.265 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-27067.245 grad(E)=7.356 E(BOND)=718.059 E(ANGL)=542.229 | | E(DIHE)=2609.714 E(IMPR)=171.674 E(VDW )=-9967.845 E(ELEC)=-21254.753 | | E(HARM)=0.000 E(CDIH)=6.421 E(NOE )=13.001 E(SANI)=94.256 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0000 ----------------------- | Etotal =-27088.772 grad(E)=4.748 E(BOND)=734.669 E(ANGL)=540.868 | | E(DIHE)=2609.751 E(IMPR)=167.321 E(VDW )=-10029.121 E(ELEC)=-21225.969 | | E(HARM)=0.000 E(CDIH)=6.405 E(NOE )=13.020 E(SANI)=94.284 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-27088.822 grad(E)=4.976 E(BOND)=735.655 E(ANGL)=540.966 | | E(DIHE)=2609.755 E(IMPR)=167.777 E(VDW )=-10032.169 E(ELEC)=-21224.518 | | E(HARM)=0.000 E(CDIH)=6.404 E(NOE )=13.021 E(SANI)=94.287 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0000 ----------------------- | Etotal =-27101.786 grad(E)=4.824 E(BOND)=741.819 E(ANGL)=540.831 | | E(DIHE)=2610.124 E(IMPR)=167.165 E(VDW )=-10064.501 E(ELEC)=-21210.917 | | E(HARM)=0.000 E(CDIH)=6.409 E(NOE )=13.030 E(SANI)=94.253 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-27103.285 grad(E)=6.701 E(BOND)=745.256 E(ANGL)=541.286 | | E(DIHE)=2610.315 E(IMPR)=170.327 E(VDW )=-10079.692 E(ELEC)=-21204.462 | | E(HARM)=0.000 E(CDIH)=6.412 E(NOE )=13.035 E(SANI)=94.240 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0000 ----------------------- | Etotal =-27124.776 grad(E)=3.989 E(BOND)=756.123 E(ANGL)=543.885 | | E(DIHE)=2610.849 E(IMPR)=165.293 E(VDW )=-10127.689 E(ELEC)=-21186.972 | | E(HARM)=0.000 E(CDIH)=6.505 E(NOE )=13.030 E(SANI)=94.203 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-27131.405 grad(E)=4.251 E(BOND)=769.602 E(ANGL)=550.007 | | E(DIHE)=2611.408 E(IMPR)=166.485 E(VDW )=-10172.247 E(ELEC)=-21170.472 | | E(HARM)=0.000 E(CDIH)=6.600 E(NOE )=13.029 E(SANI)=94.184 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0001 ----------------------- | Etotal =-27150.276 grad(E)=3.505 E(BOND)=772.646 E(ANGL)=552.521 | | E(DIHE)=2611.083 E(IMPR)=164.950 E(VDW )=-10208.000 E(ELEC)=-21157.313 | | E(HARM)=0.000 E(CDIH)=6.562 E(NOE )=13.029 E(SANI)=94.246 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-27164.162 grad(E)=6.113 E(BOND)=783.901 E(ANGL)=563.429 | | E(DIHE)=2610.621 E(IMPR)=170.107 E(VDW )=-10273.368 E(ELEC)=-21132.781 | | E(HARM)=0.000 E(CDIH)=6.501 E(NOE )=13.040 E(SANI)=94.388 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-27120.556 grad(E)=21.536 E(BOND)=801.687 E(ANGL)=579.601 | | E(DIHE)=2609.737 E(IMPR)=232.528 E(VDW )=-10368.585 E(ELEC)=-21089.824 | | E(HARM)=0.000 E(CDIH)=6.370 E(NOE )=13.076 E(SANI)=94.853 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-27173.979 grad(E)=4.921 E(BOND)=787.911 E(ANGL)=566.837 | | E(DIHE)=2610.333 E(IMPR)=169.109 E(VDW )=-10302.284 E(ELEC)=-21119.913 | | E(HARM)=0.000 E(CDIH)=6.460 E(NOE )=13.047 E(SANI)=94.520 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0000 ----------------------- | Etotal =-27185.102 grad(E)=3.957 E(BOND)=787.566 E(ANGL)=565.136 | | E(DIHE)=2610.342 E(IMPR)=167.514 E(VDW )=-10319.934 E(ELEC)=-21109.871 | | E(HARM)=0.000 E(CDIH)=6.434 E(NOE )=13.050 E(SANI)=94.660 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-27200.621 grad(E)=5.051 E(BOND)=790.444 E(ANGL)=564.993 | | E(DIHE)=2610.442 E(IMPR)=172.240 E(VDW )=-10375.754 E(ELEC)=-21077.558 | | E(HARM)=0.000 E(CDIH)=6.366 E(NOE )=13.069 E(SANI)=95.137 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-27219.012 grad(E)=6.687 E(BOND)=787.021 E(ANGL)=562.393 | | E(DIHE)=2610.491 E(IMPR)=178.029 E(VDW )=-10443.613 E(ELEC)=-21028.417 | | E(HARM)=0.000 E(CDIH)=6.252 E(NOE )=13.122 E(SANI)=95.709 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-27220.959 grad(E)=4.979 E(BOND)=787.011 E(ANGL)=562.074 | | E(DIHE)=2610.466 E(IMPR)=172.377 E(VDW )=-10427.827 E(ELEC)=-21040.012 | | E(HARM)=0.000 E(CDIH)=6.276 E(NOE )=13.107 E(SANI)=95.568 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0001 ----------------------- | Etotal =-27232.696 grad(E)=9.923 E(BOND)=775.189 E(ANGL)=558.278 | | E(DIHE)=2610.270 E(IMPR)=183.717 E(VDW )=-10476.987 E(ELEC)=-20998.229 | | E(HARM)=0.000 E(CDIH)=6.095 E(NOE )=13.174 E(SANI)=95.797 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-27235.129 grad(E)=6.863 E(BOND)=777.997 E(ANGL)=558.628 | | E(DIHE)=2610.317 E(IMPR)=176.108 E(VDW )=-10462.749 E(ELEC)=-21010.456 | | E(HARM)=0.000 E(CDIH)=6.147 E(NOE )=13.152 E(SANI)=95.727 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0000 ----------------------- | Etotal =-27255.184 grad(E)=4.074 E(BOND)=768.422 E(ANGL)=557.018 | | E(DIHE)=2609.875 E(IMPR)=171.703 E(VDW )=-10496.609 E(ELEC)=-20980.703 | | E(HARM)=0.000 E(CDIH)=6.058 E(NOE )=13.201 E(SANI)=95.851 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-27259.356 grad(E)=4.860 E(BOND)=763.616 E(ANGL)=558.192 | | E(DIHE)=2609.601 E(IMPR)=173.803 E(VDW )=-10520.100 E(ELEC)=-20959.658 | | E(HARM)=0.000 E(CDIH)=6.001 E(NOE )=13.240 E(SANI)=95.950 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0001 ----------------------- | Etotal =-27270.135 grad(E)=6.070 E(BOND)=755.146 E(ANGL)=557.628 | | E(DIHE)=2609.302 E(IMPR)=175.351 E(VDW )=-10545.930 E(ELEC)=-20937.012 | | E(HARM)=0.000 E(CDIH)=6.038 E(NOE )=13.282 E(SANI)=96.059 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-27270.249 grad(E)=5.501 E(BOND)=755.811 E(ANGL)=557.535 | | E(DIHE)=2609.328 E(IMPR)=174.392 E(VDW )=-10543.567 E(ELEC)=-20939.108 | | E(HARM)=0.000 E(CDIH)=6.034 E(NOE )=13.278 E(SANI)=96.048 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0000 ----------------------- | Etotal =-27287.390 grad(E)=3.623 E(BOND)=746.173 E(ANGL)=555.582 | | E(DIHE)=2609.414 E(IMPR)=170.549 E(VDW )=-10565.962 E(ELEC)=-20918.623 | | E(HARM)=0.000 E(CDIH)=6.028 E(NOE )=13.328 E(SANI)=96.121 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-27295.819 grad(E)=4.513 E(BOND)=736.322 E(ANGL)=557.182 | | E(DIHE)=2609.587 E(IMPR)=171.878 E(VDW )=-10595.387 E(ELEC)=-20891.058 | | E(HARM)=0.000 E(CDIH)=6.024 E(NOE )=13.400 E(SANI)=96.234 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0001 ----------------------- | Etotal =-27310.991 grad(E)=5.152 E(BOND)=727.083 E(ANGL)=554.278 | | E(DIHE)=2609.318 E(IMPR)=170.976 E(VDW )=-10627.903 E(ELEC)=-20860.785 | | E(HARM)=0.000 E(CDIH)=6.068 E(NOE )=13.483 E(SANI)=96.490 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-27311.080 grad(E)=4.780 E(BOND)=727.608 E(ANGL)=554.327 | | E(DIHE)=2609.336 E(IMPR)=170.204 E(VDW )=-10625.639 E(ELEC)=-20862.930 | | E(HARM)=0.000 E(CDIH)=6.065 E(NOE )=13.477 E(SANI)=96.471 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0001 ----------------------- | Etotal =-27317.767 grad(E)=9.125 E(BOND)=720.249 E(ANGL)=549.688 | | E(DIHE)=2609.007 E(IMPR)=178.244 E(VDW )=-10655.757 E(ELEC)=-20835.608 | | E(HARM)=0.000 E(CDIH)=6.092 E(NOE )=13.556 E(SANI)=96.763 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-27320.847 grad(E)=5.599 E(BOND)=722.397 E(ANGL)=550.754 | | E(DIHE)=2609.115 E(IMPR)=171.109 E(VDW )=-10645.055 E(ELEC)=-20845.431 | | E(HARM)=0.000 E(CDIH)=6.081 E(NOE )=13.526 E(SANI)=96.655 | ------------------------------------------------------------------------------- NBONDS: found 786737 intra-atom interactions --------------- cycle= 189 ------ stepsize= 0.0000 ----------------------- | Etotal =-27334.911 grad(E)=3.222 E(BOND)=717.912 E(ANGL)=548.002 | | E(DIHE)=2608.578 E(IMPR)=167.190 E(VDW )=-10665.098 E(ELEC)=-20828.006 | | E(HARM)=0.000 E(CDIH)=6.090 E(NOE )=13.577 E(SANI)=96.843 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-27338.287 grad(E)=3.659 E(BOND)=715.911 E(ANGL)=547.616 | | E(DIHE)=2608.189 E(IMPR)=168.108 E(VDW )=-10680.487 E(ELEC)=-20814.341 | | E(HARM)=0.000 E(CDIH)=6.098 E(NOE )=13.621 E(SANI)=96.999 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0001 ----------------------- | Etotal =-27349.613 grad(E)=3.039 E(BOND)=711.003 E(ANGL)=547.690 | | E(DIHE)=2607.937 E(IMPR)=166.588 E(VDW )=-10698.356 E(ELEC)=-20801.314 | | E(HARM)=0.000 E(CDIH)=6.115 E(NOE )=13.659 E(SANI)=97.066 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-27355.200 grad(E)=4.995 E(BOND)=706.652 E(ANGL)=550.397 | | E(DIHE)=2607.628 E(IMPR)=168.786 E(VDW )=-10721.971 E(ELEC)=-20783.718 | | E(HARM)=0.000 E(CDIH)=6.144 E(NOE )=13.715 E(SANI)=97.169 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0001 ----------------------- | Etotal =-27363.794 grad(E)=7.193 E(BOND)=697.662 E(ANGL)=555.281 | | E(DIHE)=2607.977 E(IMPR)=173.895 E(VDW )=-10764.041 E(ELEC)=-20751.631 | | E(HARM)=0.000 E(CDIH)=6.055 E(NOE )=13.808 E(SANI)=97.201 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-27366.532 grad(E)=4.424 E(BOND)=699.771 E(ANGL)=552.688 | | E(DIHE)=2607.844 E(IMPR)=168.672 E(VDW )=-10750.349 E(ELEC)=-20762.202 | | E(HARM)=0.000 E(CDIH)=6.080 E(NOE )=13.776 E(SANI)=97.188 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0000 ----------------------- | Etotal =-27377.825 grad(E)=3.144 E(BOND)=696.765 E(ANGL)=552.888 | | E(DIHE)=2607.928 E(IMPR)=166.591 E(VDW )=-10772.562 E(ELEC)=-20746.529 | | E(HARM)=0.000 E(CDIH)=6.082 E(NOE )=13.808 E(SANI)=97.203 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-27379.944 grad(E)=4.195 E(BOND)=695.562 E(ANGL)=553.951 | | E(DIHE)=2607.996 E(IMPR)=168.590 E(VDW )=-10786.976 E(ELEC)=-20736.201 | | E(HARM)=0.000 E(CDIH)=6.087 E(NOE )=13.830 E(SANI)=97.217 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0001 ----------------------- | Etotal =-27386.638 grad(E)=7.916 E(BOND)=695.217 E(ANGL)=550.500 | | E(DIHE)=2607.924 E(IMPR)=175.432 E(VDW )=-10817.722 E(ELEC)=-20715.289 | | E(HARM)=0.000 E(CDIH)=6.163 E(NOE )=13.847 E(SANI)=97.291 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-27388.355 grad(E)=5.327 E(BOND)=694.991 E(ANGL)=551.127 | | E(DIHE)=2607.939 E(IMPR)=170.392 E(VDW )=-10808.253 E(ELEC)=-20721.796 | | E(HARM)=0.000 E(CDIH)=6.137 E(NOE )=13.841 E(SANI)=97.266 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0000 ----------------------- | Etotal =-27400.241 grad(E)=2.953 E(BOND)=695.978 E(ANGL)=548.292 | | E(DIHE)=2607.581 E(IMPR)=167.741 E(VDW )=-10828.887 E(ELEC)=-20708.303 | | E(HARM)=0.000 E(CDIH)=6.191 E(NOE )=13.842 E(SANI)=97.324 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-27402.685 grad(E)=3.353 E(BOND)=697.720 E(ANGL)=547.648 | | E(DIHE)=2607.354 E(IMPR)=169.102 E(VDW )=-10843.142 E(ELEC)=-20698.817 | | E(HARM)=0.000 E(CDIH)=6.234 E(NOE )=13.844 E(SANI)=97.371 | ------------------------------------------------------------------------------- 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 5869 SELRPN> (not resname TIP* ) SELRPN: 2290 atoms have been selected out of 5869 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 $FILENAME set to "refinedPDB/resa_05.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+"0"+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_05_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+"0"+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_05.vio" (string) CNSsolve> else CNSsolve> evaluate ($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=$viofile end ASSFIL: file resa_05.vio opened. CNSsolve> set print_file=$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 =-5112.772 grad(E)=6.582 E(BOND)=422.534 E(ANGL)=516.652 | | E(DIHE)=651.839 E(IMPR)=169.102 E(VDW )=-1119.666 E(ELEC)=-5870.683 | | E(HARM)=0.000 E(CDIH)=6.234 E(NOE )=13.844 E(SANI)=97.371 | ------------------------------------------------------------------------------- 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 =-5112.772 grad(E)=6.582 E(BOND)=422.534 E(ANGL)=516.652 | | E(DIHE)=651.839 E(IMPR)=169.102 E(VDW )=-1119.666 E(ELEC)=-5870.683 | | E(HARM)=0.000 E(CDIH)=6.234 E(NOE )=13.844 E(SANI)=97.371 | ------------------------------------------------------------------------------- CNSsolve>set echo on end CNSsolve> CNSsolve>! noe CNSsolve>print threshold=0.2 noe CNSsolve>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.846113E-02 (real) CNSsolve>evaluate ($vio_noe=$violations) EVALUATE: symbol $VIO_NOE set to 2.00000 (real) CNSsolve> CNSsolve>! dihe CNSsolve>print threshold=5.0 cdih Total number of dihedral angle restraints= 196 overall scale = 200.0000 Number of dihedral angle restraints= 196 Number of violations greater than 5.000: 1 RMS deviation= 0.723 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.722569 (real) CNSsolve>evaluate ($vio_cdih=$violations) EVALUATE: symbol $VIO_CDIH set to 1.00000 (real) CNSsolve> CNSsolve>print thres=0.05 bonds Number of violations greater 0.050: 1 RMS deviation= 0.014 CNSsolve>evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.135540E-01 (real) CNSsolve> CNSsolve>print thres=5. angles Number of violations greater 5.000: 0 RMS deviation= 0.900 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.899766 (real) CNSsolve> CNSsolve>print thres=5. impropers Number of violations greater 5.000: 41 RMS deviation= 1.900 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.90048 (real) CNSsolve> CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 1179 RMS deviation= 41.001 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 41.0013 (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 $RMS_SANI set to 1.66750 (real) CNSsolve> evaluate ($vio_sani=$violations) EVALUATE: symbol $VIO_SANI set to 18.0000 (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, $sani CNSsolve> do (q=1) (all) SELRPN: 5869 atoms have been selected out of 5869 CNSsolve> CNSsolve> write coordinates sele= ((not resn TIP3) and not resn ANI) output =$filename end SELRPN: 2282 atoms have been selected out of 5869 ASSFIL: file resa_05.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_05_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: 23663936 bytes Maximum dynamic memory overhead: 3872 bytes Program started at: 14:40:22 on 29-Apr-2011 Program stopped at: 14:47:27 on 29-Apr-2011 CPU time used: 424.0935 seconds ============================================================