============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.3 Status: General release ============================================================ Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano, P.Gros, R.W.Grosse-Kunstleve,J.-S.Jiang,J.M.Krahn, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, G.F.Schroeder, T.Simonson, G.L.Warren. Copyright (c) 1997-2010 Yale University ============================================================ Running on machine: hostname unknown (x86_64/Linux,64-bit) with 8 threads Program started by: gliu Program started at: 14:40:21 on 29-Apr-2011 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve>!$Revision: 2.6 $ CNSsolve>!$Date: 2002/07/23 16:19:27 $ CNSsolve>!$RCSfile: re_h2o.inp,v $ CNSsolve> CNSsolve>{* ========================================================================== *} CNSsolve>remarks re_h2o.inp (derived from sa_l.inp) CNSsolve>remarks Author: Michael Nilges, Jens Linge 26.8.98 CNSsolve>remarks seperated from ARIA1.2 and modified by Jinwon Jung 2003.2.25 CNSsolve>remarks modified for refinement in water of monomers, dimers, RDC, metals CNSsolve>remarks Roberto Tejero, 2011 CNSsolve>{* ========================================================================== *} CNSsolve> CNSsolve>{* ============ things you want to change ================= *} CNSsolve>evaluate ($seed = 698458113 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.698458E+09 (real) CNSsolve>evaluate ($count = 15 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 15.0000 (real) CNSsolve>evaluate ($strucfile = "or36_h2o.mtf") {* molec. topology file *} EVALUATE: symbol $STRUCFILE set to "or36_h2o.mtf" (string) CNSsolve>evaluate ($Noeavg = sum) {* Your choice of center, sum *} Assuming literal string "SUM" EVALUATE: symbol $NOEAVG set to "SUM" (string) CNSsolve>evaluate ($xtimes = 1.0) {* apply user selected scale *} EVALUATE: symbol $XTIMES set to 1.00000 (real) CNSsolve>evaluate ($miparm = "PARAM19") {* choice of OPLSX|PARAM19|PARMALLH6|CONTACT *} EVALUATE: symbol $MIPARM set to "PARAM19" (string) CNSsolve>{* === data for the dynamics: cycles and timesteps ==== *} CNSsolve>evaluate ($heatingc = "400") {* heating cycles -- 200 (doubled if RDC) *} EVALUATE: symbol $HEATINGC set to "400" (string) CNSsolve>evaluate ($hotcycle = "2000") {* hot stage cycles -- 1000 (doubled if RDC) *} EVALUATE: symbol $HOTCYCLE set to "2000" (string) CNSsolve>evaluate ($coolcycl = "400") {* cooling cycles -- 200 (doubled if RDC) *} EVALUATE: symbol $COOLCYCL set to "400" (string) CNSsolve>evaluate ($timestepHeat = 0.004 ) {* timestep at heating -- 0.004 *} EVALUATE: symbol $TIMESTEPHEAT set to 0.400000E-02 (real) CNSsolve>evaluate ($timestepHot = 0.004 ) {* timestep at hot stage -- 0.004 *} EVALUATE: symbol $TIMESTEPHOT set to 0.400000E-02 (real) CNSsolve>evaluate ($timestepCool = 0.001 ) {* timestep at cooling -- 0.003 *} EVALUATE: symbol $TIMESTEPCOOL set to 0.100000E-02 (real) CNSsolve>evaluate ($WaterWanted = "yes") EVALUATE: symbol $WATERWANTED set to "yes" (string) CNSsolve> CNSsolve>{* ============= Things you _may_ want to change ============ *} CNSsolve>evaluate ($rootname = "cnsPDB/sa_cns_") EVALUATE: symbol $ROOTNAME set to "cnsPDB/sa_cns_" (string) CNSsolve>evaluate ($outname = "refinedPDB/resa_") EVALUATE: symbol $OUTNAME set to "refinedPDB/resa_" (string) CNSsolve>evaluate ($outwatr = "refinedPDB_w/resa_") EVALUATE: symbol $OUTWATR set to "refinedPDB_w/resa_" (string) CNSsolve>evaluate ($finomega = 100) EVALUATE: symbol $FINOMEGA set to 100.000 (real) CNSsolve>evaluate ($wpdb = "TOPOWAT:boxtyp20.pdb") {* For generate_water.cns *} EVALUATE: symbol $WPDB set to "TOPOWAT:boxtyp20.pdb" (string) CNSsolve>evaluate ($HaveDisu = "no") {* -- Getting ready for S-S bridges -- *} EVALUATE: symbol $HAVEDISU set to "no" (string) CNSsolve>evaluate ($HaveNoe = "yes") ! change to "no" if no NOE data EVALUATE: symbol $HAVENOE set to "yes" (string) CNSsolve>evaluate ($HaveMetalNoe = "no") ! change to "no" if no metal NOE data EVALUATE: symbol $HAVEMETALNOE set to "no" (string) CNSsolve>evaluate ($HaveHbond = "yes") ! EVALUATE: symbol $HAVEHBOND set to "yes" (string) CNSsolve>evaluate ($HaveDih = "yes") ! change to "no" if no DIH data EVALUATE: symbol $HAVEDIH set to "yes" (string) CNSsolve>evaluate ($HaveRDC1 = "yes") ! EVALUATE: symbol $HAVERDC1 set to "yes" (string) CNSsolve>evaluate ($HaveRDC2 = "yes") ! EVALUATE: symbol $HAVERDC2 set to "yes" (string) CNSsolve>evaluate ($noe_rstrs = "or36_noe.tbl") ! File holding the NOE data EVALUATE: symbol $NOE_RSTRS set to "or36_noe.tbl" (string) CNSsolve>evaluate ($metalnoe_rstrs = "or36_metal.tbl") ! File holding NOEs from and to metal EVALUATE: symbol $METALNOE_RSTRS set to "or36_metal.tbl" (string) CNSsolve>evaluate ($hbn_rstrs = "or36_hbond.tbl") ! File for hydrogen bond EVALUATE: symbol $HBN_RSTRS set to "or36_hbond.tbl" (string) CNSsolve>evaluate ($dih_rstrs = "or36_dihe.tbl") ! File holding DIHEDRAL data EVALUATE: symbol $DIH_RSTRS set to "or36_dihe.tbl" (string) CNSsolve>evaluate ($HaveDimer = "no") EVALUATE: symbol $HAVEDIMER set to "no" (string) CNSsolve>evaluate ($HaveSymmetry = "no") EVALUATE: symbol $HAVESYMMETRY set to "no" (string) CNSsolve>evaluate ($Elecs = "short") ! Electrostatics cutoffs, can be long or short EVALUATE: symbol $ELECS set to "short" (string) CNSsolve> CNSsolve>{* Activate if dimer *} CNSsolve>if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($ini_ncs = WNCSI) CNSsolve> evaluate ($fin_ncs = WNCSF) CNSsolve> evaluate ($ncs_fac = ($fin_ncs/$ini_ncs)^(1/20)) CNSsolve> evaluate ($k_ncs = $ini_ncs) CNSsolve>end if CNSsolve> CNSsolve>{* RDC data only loaded if needed *} CNSsolve>if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1_f = 0.2 ) EVALUATE: symbol $KSANI1_F set to 0.200000 (real) CNSsolve> evaluate ($ksani1_i = 0.01) EVALUATE: symbol $KSANI1_I set to 0.100000E-01 (real) CNSsolve> evaluate ($sani1_fctr = ($ksani1_f/$ksani1_i)^(1/20)) EVALUATE: symbol $SANI1_FCTR set to 1.16159 (real) CNSsolve> evaluate ($axispdb1 = "ORI1_or36_15.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB1 set to "ORI1_or36_15.pdb" (string) CNSsolve> evaluate ($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 = 6.376 ) EVALUATE: symbol $DA1 set to 6.37600 (real) CNSsolve> evaluate ($rhomb1 = 0.589 ) EVALUATE: symbol $RHOMB1 set to 0.589000 (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_15.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB2 set to "ORI2_or36_15.pdb" (string) CNSsolve> evaluate ($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 = -6.695 ) EVALUATE: symbol $DA2 set to -6.69500 (real) CNSsolve> evaluate ($rhomb2 = 0.300 ) EVALUATE: symbol $RHOMB2 set to 0.300000 (real) CNSsolve> end if CNSsolve>end if CNSsolve> CNSsolve>{******************* not yet developed CNSsolve>evaluate ($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 $PDBFILE set to "cnsPDB/sa_cns_15.pdb" (string) CNSsolve> structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 1000000) NBOND= 0(MAXB= 1000000) -> NTHETA= 0(MAXT= 2000000) NGRP= 0(MAXGRP= 1000000) -> NPHI= 0(MAXP= 2000000) NIMPHI= 0(MAXIMP= 1000000) -> NNB= 0(MAXNB= 1000000) CNSsolve> structure STRUcture> @@$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_15.pdb opened. COOR>REMARK FILENAME="sa_cns_15.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 14:40:17 created by user: gliu COOR>REMARK VERSION:1.3 COOR>ATOM 1 HA MET A 1 2.260 -0.372 -1.126 1.00 74.05 A COOR>ATOM 2 CB MET A 1 2.578 -1.454 0.692 1.00 21.12 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_15.pdb opened. COOR>ATOM 9900 X ANI 900 58.657 6.178 -22.198 1.00 0.00 COOR>ATOM 9901 Y ANI 900 59.954 5.795 -22.611 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_15.pdb opened. COOR>ATOM 9904 X ANI 901 66.316 -11.403 -36.380 1.00 0.00 COOR>ATOM 9905 Y ANI 901 67.507 -11.983 -35.884 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 = 26.917000 CNSsolve> evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 26.9170 (real) CNSsolve> show min (x) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -19.503000 CNSsolve> evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -19.5030 (real) CNSsolve> evaluate ($x_centr = -0.5*($xmin + $xmax) ) EVALUATE: symbol $X_CENTR set to -3.70700 (real) CNSsolve> show max (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 14.060000 CNSsolve> evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 14.0600 (real) CNSsolve> show min (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -27.391000 CNSsolve> evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -27.3910 (real) CNSsolve> evaluate ($y_centr = -0.5*($ymin + $ymax) ) EVALUATE: symbol $Y_CENTR set to 6.66550 (real) CNSsolve> show max (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 12.720000 CNSsolve> evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 12.7200 (real) CNSsolve> show min (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -37.062000 CNSsolve> evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -37.0620 (real) CNSsolve> evaluate ($z_centr = -0.5*($zmin + $zmax) ) EVALUATE: symbol $Z_CENTR set to 12.1710 (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 =( -3.707000 6.665500 12.171000 ) 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 = 23.210000 CNSsolve>evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 23.2100 (real) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -23.210000 CNSsolve>evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -23.2100 (real) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 20.725500 CNSsolve>evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 20.7255 (real) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -20.725500 CNSsolve>evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -20.7255 (real) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 24.891000 CNSsolve>evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 24.8910 (real) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -24.891000 CNSsolve>evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -24.8910 (real) CNSsolve> CNSsolve> CNSsolve>! loop over several iterations of water filling and dynamics CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>! determine how many boxes are necessary in each dimension CNSsolve>eval ($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 $ZBOX set to 4.00000 (real) CNSsolve> CNSsolve>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $XMTRAN set to 24.1820 (real) CNSsolve>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $YMTRAN set to 21.6975 (real) CNSsolve>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $ZMTRAN set to 25.8630 (real) CNSsolve> CNSsolve>set echo on message on end CNSsolve>eval ($xcount=0) EVALUATE: symbol $XCOUNT set to 0.00000 (real) CNSsolve>eval ($xtrans = $xmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $XTRANS set to -43.0380 (real) CNSsolve>while ($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 $XTRANS set to -24.1820 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -40.5535 (real) CNSsolve> while ($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 $YTRANS set to -21.6975 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -44.7190 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -25.8630 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( -24.182000 -21.697500 -25.863000 ) 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 $thickness) SELRPN: 213 atoms have been selected out of 2938 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 639 atoms have been selected out of 2938 Status of internal molecular topology database: -> NATOM= 2299(MAXA= 1000000) NBOND= 2306(MAXB= 1000000) -> NTHETA= 4193(MAXT= 2000000) NGRP= 141(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W111" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 9 atoms have been selected out of 2299 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -7.00700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 2947(MAXA= 1000000) NBOND= 2738(MAXB= 1000000) -> NTHETA= 4409(MAXT= 2000000) NGRP= 357(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2947 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2947 COOR: using atom subset. COOR: translation vector =( -24.182000 -21.697500 -7.007000 ) 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 2947 CNSsolve> ! all new 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 2947 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 2947 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 174 atoms have been selected out of 2947 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 561 atoms have been selected out of 2947 Status of internal molecular topology database: -> NATOM= 2386(MAXA= 1000000) NBOND= 2364(MAXB= 1000000) -> NTHETA= 4222(MAXT= 2000000) NGRP= 170(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 87 atoms have been selected out of 2386 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 11.8490 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 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> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3034 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3034 COOR: using atom subset. COOR: translation vector =( -24.182000 -21.697500 11.849000 ) 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 3034 CNSsolve> ! all new 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 3034 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 3034 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 159 atoms have been selected out of 3034 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 531 atoms have been selected out of 3034 Status of internal molecular topology database: -> NATOM= 2503(MAXA= 1000000) NBOND= 2442(MAXB= 1000000) -> NTHETA= 4261(MAXT= 2000000) NGRP= 209(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 117 atoms have been selected out of 2503 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 30.7050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3151(MAXA= 1000000) NBOND= 2874(MAXB= 1000000) -> NTHETA= 4477(MAXT= 2000000) NGRP= 425(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3151 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3151 COOR: using atom subset. COOR: translation vector =( -24.182000 -21.697500 30.705000 ) 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 3151 CNSsolve> ! all new 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 3151 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 3151 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3151 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3151 Status of internal molecular topology database: -> NATOM= 2503(MAXA= 1000000) NBOND= 2442(MAXB= 1000000) -> NTHETA= 4261(MAXT= 2000000) NGRP= 209(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2503 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -2.84150 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -44.7190 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -25.8630 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3151(MAXA= 1000000) NBOND= 2874(MAXB= 1000000) -> NTHETA= 4477(MAXT= 2000000) NGRP= 425(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3151 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3151 COOR: using atom subset. COOR: translation vector =( -24.182000 -2.841500 -25.863000 ) 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 3151 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 25 atoms have been selected out of 3151 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 3151 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 147 atoms have been selected out of 3151 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 516 atoms have been selected out of 3151 Status of internal molecular topology database: -> NATOM= 2635(MAXA= 1000000) NBOND= 2530(MAXB= 1000000) -> NTHETA= 4305(MAXT= 2000000) NGRP= 253(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 132 atoms have been selected out of 2635 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -7.00700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3283(MAXA= 1000000) NBOND= 2962(MAXB= 1000000) -> NTHETA= 4521(MAXT= 2000000) NGRP= 469(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3283 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3283 COOR: using atom subset. COOR: translation vector =( -24.182000 -2.841500 -7.007000 ) 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 3283 CNSsolve> ! all new 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: 96 atoms have been selected out of 3283 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 3283 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 60 atoms have been selected out of 3283 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 468 atoms have been selected out of 3283 Status of internal molecular topology database: -> NATOM= 2815(MAXA= 1000000) NBOND= 2650(MAXB= 1000000) -> NTHETA= 4365(MAXT= 2000000) NGRP= 313(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 180 atoms have been selected out of 2815 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 11.8490 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3463(MAXA= 1000000) NBOND= 3082(MAXB= 1000000) -> NTHETA= 4581(MAXT= 2000000) NGRP= 529(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3463 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3463 COOR: using atom subset. COOR: translation vector =( -24.182000 -2.841500 11.849000 ) 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 3463 CNSsolve> ! all new 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: 68 atoms have been selected out of 3463 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 3463 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 81 atoms have been selected out of 3463 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 447 atoms have been selected out of 3463 Status of internal molecular topology database: -> NATOM= 3016(MAXA= 1000000) NBOND= 2784(MAXB= 1000000) -> NTHETA= 4432(MAXT= 2000000) NGRP= 380(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 201 atoms have been selected out of 3016 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 30.7050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3664(MAXA= 1000000) NBOND= 3216(MAXB= 1000000) -> NTHETA= 4648(MAXT= 2000000) NGRP= 596(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3664 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3664 COOR: using atom subset. COOR: translation vector =( -24.182000 -2.841500 30.705000 ) 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 3664 CNSsolve> ! all new 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 3664 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 3664 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 206 atoms have been selected out of 3664 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 618 atoms have been selected out of 3664 Status of internal molecular topology database: -> NATOM= 3046(MAXA= 1000000) NBOND= 2804(MAXB= 1000000) -> NTHETA= 4442(MAXT= 2000000) NGRP= 390(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 30 atoms have been selected out of 3046 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 16.0145 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -44.7190 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -25.8630 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3694(MAXA= 1000000) NBOND= 3236(MAXB= 1000000) -> NTHETA= 4658(MAXT= 2000000) NGRP= 606(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3694 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3694 COOR: using atom subset. COOR: translation vector =( -24.182000 16.014500 -25.863000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3694 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 7 atoms have been selected out of 3694 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3694 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 185 atoms have been selected out of 3694 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 576 atoms have been selected out of 3694 Status of internal molecular topology database: -> NATOM= 3118(MAXA= 1000000) NBOND= 2852(MAXB= 1000000) -> NTHETA= 4466(MAXT= 2000000) NGRP= 414(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 72 atoms have been selected out of 3118 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -7.00700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3766(MAXA= 1000000) NBOND= 3284(MAXB= 1000000) -> NTHETA= 4682(MAXT= 2000000) NGRP= 630(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3766 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3766 COOR: using atom subset. COOR: translation vector =( -24.182000 16.014500 -7.007000 ) 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 3766 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 28 atoms have been selected out of 3766 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 3766 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 138 atoms have been selected out of 3766 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 498 atoms have been selected out of 3766 Status of internal molecular topology database: -> NATOM= 3268(MAXA= 1000000) NBOND= 2952(MAXB= 1000000) -> NTHETA= 4516(MAXT= 2000000) NGRP= 464(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 150 atoms have been selected out of 3268 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 11.8490 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3916(MAXA= 1000000) NBOND= 3384(MAXB= 1000000) -> NTHETA= 4732(MAXT= 2000000) NGRP= 680(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3916 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3916 COOR: using atom subset. COOR: translation vector =( -24.182000 16.014500 11.849000 ) 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 3916 CNSsolve> ! all new 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 3916 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 3916 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 188 atoms have been selected out of 3916 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 588 atoms have been selected out of 3916 Status of internal molecular topology database: -> NATOM= 3328(MAXA= 1000000) NBOND= 2992(MAXB= 1000000) -> NTHETA= 4536(MAXT= 2000000) NGRP= 484(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 60 atoms have been selected out of 3328 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 30.7050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3976(MAXA= 1000000) NBOND= 3424(MAXB= 1000000) -> NTHETA= 4752(MAXT= 2000000) NGRP= 700(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3976 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3976 COOR: using atom subset. COOR: translation vector =( -24.182000 16.014500 30.705000 ) 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 3976 CNSsolve> ! all new 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 3976 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 3976 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3976 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3976 Status of internal molecular topology database: -> NATOM= 3328(MAXA= 1000000) NBOND= 2992(MAXB= 1000000) -> NTHETA= 4536(MAXT= 2000000) NGRP= 484(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3328 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 34.8705 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -44.7190 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -25.8630 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3976(MAXA= 1000000) NBOND= 3424(MAXB= 1000000) -> NTHETA= 4752(MAXT= 2000000) NGRP= 700(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3976 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3976 COOR: using atom subset. COOR: translation vector =( -24.182000 34.870500 -25.863000 ) 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 3976 CNSsolve> ! all new 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 3976 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 3976 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3976 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3976 Status of internal molecular topology database: -> NATOM= 3328(MAXA= 1000000) NBOND= 2992(MAXB= 1000000) -> NTHETA= 4536(MAXT= 2000000) NGRP= 484(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W141" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3328 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -7.00700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3976(MAXA= 1000000) NBOND= 3424(MAXB= 1000000) -> NTHETA= 4752(MAXT= 2000000) NGRP= 700(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3976 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3976 COOR: using atom subset. COOR: translation vector =( -24.182000 34.870500 -7.007000 ) 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 3976 CNSsolve> ! all new 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 3976 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 3976 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3976 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3976 Status of internal molecular topology database: -> NATOM= 3328(MAXA= 1000000) NBOND= 2992(MAXB= 1000000) -> NTHETA= 4536(MAXT= 2000000) NGRP= 484(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W142" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3328 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 11.8490 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3976(MAXA= 1000000) NBOND= 3424(MAXB= 1000000) -> NTHETA= 4752(MAXT= 2000000) NGRP= 700(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3976 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3976 COOR: using atom subset. COOR: translation vector =( -24.182000 34.870500 11.849000 ) 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 3976 CNSsolve> ! all new 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 3976 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 3976 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3976 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3976 Status of internal molecular topology database: -> NATOM= 3328(MAXA= 1000000) NBOND= 2992(MAXB= 1000000) -> NTHETA= 4536(MAXT= 2000000) NGRP= 484(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W143" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3328 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 30.7050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3976(MAXA= 1000000) NBOND= 3424(MAXB= 1000000) -> NTHETA= 4752(MAXT= 2000000) NGRP= 700(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3976 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3976 COOR: using atom subset. COOR: translation vector =( -24.182000 34.870500 30.705000 ) 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 3976 CNSsolve> ! all new 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 3976 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 3976 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3976 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3976 Status of internal molecular topology database: -> NATOM= 3328(MAXA= 1000000) NBOND= 2992(MAXB= 1000000) -> NTHETA= 4536(MAXT= 2000000) NGRP= 484(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W144" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3328 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to -5.32600 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -40.5535 (real) CNSsolve> while ($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 $YTRANS set to -21.6975 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -44.7190 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -25.8630 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3976(MAXA= 1000000) NBOND= 3424(MAXB= 1000000) -> NTHETA= 4752(MAXT= 2000000) NGRP= 700(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3976 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3976 COOR: using atom subset. COOR: translation vector =( -5.326000 -21.697500 -25.863000 ) 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 3976 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 4 atoms have been selected out of 3976 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 3976 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 178 atoms have been selected out of 3976 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 546 atoms have been selected out of 3976 Status of internal molecular topology database: -> NATOM= 3430(MAXA= 1000000) NBOND= 3060(MAXB= 1000000) -> NTHETA= 4570(MAXT= 2000000) NGRP= 518(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 102 atoms have been selected out of 3430 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -7.00700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4078(MAXA= 1000000) NBOND= 3492(MAXB= 1000000) -> NTHETA= 4786(MAXT= 2000000) NGRP= 734(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4078 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4078 COOR: using atom subset. COOR: translation vector =( -5.326000 -21.697500 -7.007000 ) 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 4078 CNSsolve> ! all new 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: 75 atoms have been selected out of 4078 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 4078 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 73 atoms have been selected out of 4078 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 444 atoms have been selected out of 4078 Status of internal molecular topology database: -> NATOM= 3634(MAXA= 1000000) NBOND= 3196(MAXB= 1000000) -> NTHETA= 4638(MAXT= 2000000) NGRP= 586(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 204 atoms have been selected out of 3634 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 11.8490 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4282(MAXA= 1000000) NBOND= 3628(MAXB= 1000000) -> NTHETA= 4854(MAXT= 2000000) NGRP= 802(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4282 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4282 COOR: using atom subset. COOR: translation vector =( -5.326000 -21.697500 11.849000 ) 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 4282 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 27 atoms have been selected out of 4282 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 4282 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 140 atoms have been selected out of 4282 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 501 atoms have been selected out of 4282 Status of internal molecular topology database: -> NATOM= 3781(MAXA= 1000000) NBOND= 3294(MAXB= 1000000) -> NTHETA= 4687(MAXT= 2000000) NGRP= 635(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 147 atoms have been selected out of 3781 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 30.7050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4429(MAXA= 1000000) NBOND= 3726(MAXB= 1000000) -> NTHETA= 4903(MAXT= 2000000) NGRP= 851(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4429 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4429 COOR: using atom subset. COOR: translation vector =( -5.326000 -21.697500 30.705000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4429 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 4429 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4429 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 215 atoms have been selected out of 4429 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 4429 Status of internal molecular topology database: -> NATOM= 3784(MAXA= 1000000) NBOND= 3296(MAXB= 1000000) -> NTHETA= 4688(MAXT= 2000000) NGRP= 636(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 3784 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -2.84150 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -44.7190 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -25.8630 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4432(MAXA= 1000000) NBOND= 3728(MAXB= 1000000) -> NTHETA= 4904(MAXT= 2000000) NGRP= 852(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4432 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4432 COOR: using atom subset. COOR: translation vector =( -5.326000 -2.841500 -25.863000 ) 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 4432 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 77 atoms have been selected out of 4432 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 4432 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 81 atoms have been selected out of 4432 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 474 atoms have been selected out of 4432 Status of internal molecular topology database: -> NATOM= 3958(MAXA= 1000000) NBOND= 3412(MAXB= 1000000) -> NTHETA= 4746(MAXT= 2000000) NGRP= 694(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 174 atoms have been selected out of 3958 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -7.00700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4606(MAXA= 1000000) NBOND= 3844(MAXB= 1000000) -> NTHETA= 4962(MAXT= 2000000) NGRP= 910(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4606 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4606 COOR: using atom subset. COOR: translation vector =( -5.326000 -2.841500 -7.007000 ) 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 4606 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 216 atoms have been selected out of 4606 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 4606 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 0 atoms have been selected out of 4606 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4606 Status of internal molecular topology database: -> NATOM= 3958(MAXA= 1000000) NBOND= 3412(MAXB= 1000000) -> NTHETA= 4746(MAXT= 2000000) NGRP= 694(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3958 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 11.8490 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4606(MAXA= 1000000) NBOND= 3844(MAXB= 1000000) -> NTHETA= 4962(MAXT= 2000000) NGRP= 910(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4606 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4606 COOR: using atom subset. COOR: translation vector =( -5.326000 -2.841500 11.849000 ) 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 4606 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 188 atoms have been selected out of 4606 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 4606 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 2 atoms have been selected out of 4606 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 570 atoms have been selected out of 4606 Status of internal molecular topology database: -> NATOM= 4036(MAXA= 1000000) NBOND= 3464(MAXB= 1000000) -> NTHETA= 4772(MAXT= 2000000) NGRP= 720(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 78 atoms have been selected out of 4036 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 30.7050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4684(MAXA= 1000000) NBOND= 3896(MAXB= 1000000) -> NTHETA= 4988(MAXT= 2000000) NGRP= 936(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4684 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4684 COOR: using atom subset. COOR: translation vector =( -5.326000 -2.841500 30.705000 ) 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 4684 CNSsolve> ! all new 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 4684 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 4684 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 146 atoms have been selected out of 4684 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 477 atoms have been selected out of 4684 Status of internal molecular topology database: -> NATOM= 4207(MAXA= 1000000) NBOND= 3578(MAXB= 1000000) -> NTHETA= 4829(MAXT= 2000000) NGRP= 777(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 171 atoms have been selected out of 4207 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 16.0145 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -44.7190 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -25.8630 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4855(MAXA= 1000000) NBOND= 4010(MAXB= 1000000) -> NTHETA= 5045(MAXT= 2000000) NGRP= 993(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4855 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4855 COOR: using atom subset. COOR: translation vector =( -5.326000 16.014500 -25.863000 ) 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 4855 CNSsolve> ! all new 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 4855 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 4855 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 177 atoms have been selected out of 4855 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 558 atoms have been selected out of 4855 Status of internal molecular topology database: -> NATOM= 4297(MAXA= 1000000) NBOND= 3638(MAXB= 1000000) -> NTHETA= 4859(MAXT= 2000000) NGRP= 807(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 90 atoms have been selected out of 4297 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -7.00700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4945(MAXA= 1000000) NBOND= 4070(MAXB= 1000000) -> NTHETA= 5075(MAXT= 2000000) NGRP= 1023(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4945 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4945 COOR: using atom subset. COOR: translation vector =( -5.326000 16.014500 -7.007000 ) 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 4945 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 69 atoms have been selected out of 4945 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 4945 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 88 atoms have been selected out of 4945 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 471 atoms have been selected out of 4945 Status of internal molecular topology database: -> NATOM= 4474(MAXA= 1000000) NBOND= 3756(MAXB= 1000000) -> NTHETA= 4918(MAXT= 2000000) NGRP= 866(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 177 atoms have been selected out of 4474 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 11.8490 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5122(MAXA= 1000000) NBOND= 4188(MAXB= 1000000) -> NTHETA= 5134(MAXT= 2000000) NGRP= 1082(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5122 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5122 COOR: using atom subset. COOR: translation vector =( -5.326000 16.014500 11.849000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5122 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 33 atoms have been selected out of 5122 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5122 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 134 atoms have been selected out of 5122 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 501 atoms have been selected out of 5122 Status of internal molecular topology database: -> NATOM= 4621(MAXA= 1000000) NBOND= 3854(MAXB= 1000000) -> NTHETA= 4967(MAXT= 2000000) NGRP= 915(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 147 atoms have been selected out of 4621 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 30.7050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5269(MAXA= 1000000) NBOND= 4286(MAXB= 1000000) -> NTHETA= 5183(MAXT= 2000000) NGRP= 1131(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5269 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5269 COOR: using atom subset. COOR: translation vector =( -5.326000 16.014500 30.705000 ) 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 5269 CNSsolve> ! all new 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 5269 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 5269 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5269 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5269 Status of internal molecular topology database: -> NATOM= 4621(MAXA= 1000000) NBOND= 3854(MAXB= 1000000) -> NTHETA= 4967(MAXT= 2000000) NGRP= 915(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4621 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 34.8705 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -44.7190 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -25.8630 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5269(MAXA= 1000000) NBOND= 4286(MAXB= 1000000) -> NTHETA= 5183(MAXT= 2000000) NGRP= 1131(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5269 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5269 COOR: using atom subset. COOR: translation vector =( -5.326000 34.870500 -25.863000 ) 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 5269 CNSsolve> ! all new 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 5269 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 5269 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5269 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5269 Status of internal molecular topology database: -> NATOM= 4621(MAXA= 1000000) NBOND= 3854(MAXB= 1000000) -> NTHETA= 4967(MAXT= 2000000) NGRP= 915(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W241" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4621 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -7.00700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5269(MAXA= 1000000) NBOND= 4286(MAXB= 1000000) -> NTHETA= 5183(MAXT= 2000000) NGRP= 1131(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5269 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5269 COOR: using atom subset. COOR: translation vector =( -5.326000 34.870500 -7.007000 ) 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 5269 CNSsolve> ! all new 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 5269 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 5269 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5269 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5269 Status of internal molecular topology database: -> NATOM= 4621(MAXA= 1000000) NBOND= 3854(MAXB= 1000000) -> NTHETA= 4967(MAXT= 2000000) NGRP= 915(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W242" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4621 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 11.8490 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5269(MAXA= 1000000) NBOND= 4286(MAXB= 1000000) -> NTHETA= 5183(MAXT= 2000000) NGRP= 1131(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5269 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5269 COOR: using atom subset. COOR: translation vector =( -5.326000 34.870500 11.849000 ) 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 5269 CNSsolve> ! all new 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 5269 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 5269 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5269 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5269 Status of internal molecular topology database: -> NATOM= 4621(MAXA= 1000000) NBOND= 3854(MAXB= 1000000) -> NTHETA= 4967(MAXT= 2000000) NGRP= 915(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W243" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4621 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 30.7050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5269(MAXA= 1000000) NBOND= 4286(MAXB= 1000000) -> NTHETA= 5183(MAXT= 2000000) NGRP= 1131(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5269 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5269 COOR: using atom subset. COOR: translation vector =( -5.326000 34.870500 30.705000 ) 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 5269 CNSsolve> ! all new 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 5269 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 5269 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5269 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5269 Status of internal molecular topology database: -> NATOM= 4621(MAXA= 1000000) NBOND= 3854(MAXB= 1000000) -> NTHETA= 4967(MAXT= 2000000) NGRP= 915(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W244" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4621 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 13.5300 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -40.5535 (real) CNSsolve> while ($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 $YTRANS set to -21.6975 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -44.7190 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -25.8630 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5269(MAXA= 1000000) NBOND= 4286(MAXB= 1000000) -> NTHETA= 5183(MAXT= 2000000) NGRP= 1131(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5269 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5269 COOR: using atom subset. COOR: translation vector =( 13.530000 -21.697500 -25.863000 ) 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 5269 CNSsolve> ! all new 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 5269 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 5269 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 212 atoms have been selected out of 5269 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 636 atoms have been selected out of 5269 Status of internal molecular topology database: -> NATOM= 4633(MAXA= 1000000) NBOND= 3862(MAXB= 1000000) -> NTHETA= 4971(MAXT= 2000000) NGRP= 919(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 12 atoms have been selected out of 4633 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -7.00700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5281(MAXA= 1000000) NBOND= 4294(MAXB= 1000000) -> NTHETA= 5187(MAXT= 2000000) NGRP= 1135(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5281 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5281 COOR: using atom subset. COOR: translation vector =( 13.530000 -21.697500 -7.007000 ) 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 5281 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 16 atoms have been selected out of 5281 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 5281 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 164 atoms have been selected out of 5281 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 540 atoms have been selected out of 5281 Status of internal molecular topology database: -> NATOM= 4741(MAXA= 1000000) NBOND= 3934(MAXB= 1000000) -> NTHETA= 5007(MAXT= 2000000) NGRP= 955(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 108 atoms have been selected out of 4741 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 11.8490 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5389(MAXA= 1000000) NBOND= 4366(MAXB= 1000000) -> NTHETA= 5223(MAXT= 2000000) NGRP= 1171(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5389 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5389 COOR: using atom subset. COOR: translation vector =( 13.530000 -21.697500 11.849000 ) 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 5389 CNSsolve> ! all new 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 5389 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 5389 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 195 atoms have been selected out of 5389 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 594 atoms have been selected out of 5389 Status of internal molecular topology database: -> NATOM= 4795(MAXA= 1000000) NBOND= 3970(MAXB= 1000000) -> NTHETA= 5025(MAXT= 2000000) NGRP= 973(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 54 atoms have been selected out of 4795 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 30.7050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5443(MAXA= 1000000) NBOND= 4402(MAXB= 1000000) -> NTHETA= 5241(MAXT= 2000000) NGRP= 1189(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5443 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5443 COOR: using atom subset. COOR: translation vector =( 13.530000 -21.697500 30.705000 ) 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 5443 CNSsolve> ! all new 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 5443 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 5443 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5443 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5443 Status of internal molecular topology database: -> NATOM= 4795(MAXA= 1000000) NBOND= 3970(MAXB= 1000000) -> NTHETA= 5025(MAXT= 2000000) NGRP= 973(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4795 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -2.84150 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -44.7190 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -25.8630 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5443(MAXA= 1000000) NBOND= 4402(MAXB= 1000000) -> NTHETA= 5241(MAXT= 2000000) NGRP= 1189(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5443 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5443 COOR: using atom subset. COOR: translation vector =( 13.530000 -2.841500 -25.863000 ) 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 5443 CNSsolve> ! all new 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 5443 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 5443 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 182 atoms have been selected out of 5443 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 567 atoms have been selected out of 5443 Status of internal molecular topology database: -> NATOM= 4876(MAXA= 1000000) NBOND= 4024(MAXB= 1000000) -> NTHETA= 5052(MAXT= 2000000) NGRP= 1000(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 81 atoms have been selected out of 4876 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -7.00700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5524(MAXA= 1000000) NBOND= 4456(MAXB= 1000000) -> NTHETA= 5268(MAXT= 2000000) NGRP= 1216(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5524 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5524 COOR: using atom subset. COOR: translation vector =( 13.530000 -2.841500 -7.007000 ) 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 5524 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 81 atoms have been selected out of 5524 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 5524 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 75 atoms have been selected out of 5524 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 468 atoms have been selected out of 5524 Status of internal molecular topology database: -> NATOM= 5056(MAXA= 1000000) NBOND= 4144(MAXB= 1000000) -> NTHETA= 5112(MAXT= 2000000) NGRP= 1060(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 180 atoms have been selected out of 5056 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 11.8490 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5704(MAXA= 1000000) NBOND= 4576(MAXB= 1000000) -> NTHETA= 5328(MAXT= 2000000) NGRP= 1276(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5704 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5704 COOR: using atom subset. COOR: translation vector =( 13.530000 -2.841500 11.849000 ) 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 5704 CNSsolve> ! all new 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: 38 atoms have been selected out of 5704 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 5704 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 110 atoms have been selected out of 5704 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 444 atoms have been selected out of 5704 Status of internal molecular topology database: -> NATOM= 5260(MAXA= 1000000) NBOND= 4280(MAXB= 1000000) -> NTHETA= 5180(MAXT= 2000000) NGRP= 1128(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 204 atoms have been selected out of 5260 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 30.7050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5908(MAXA= 1000000) NBOND= 4712(MAXB= 1000000) -> NTHETA= 5396(MAXT= 2000000) NGRP= 1344(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5908 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5908 COOR: using atom subset. COOR: translation vector =( 13.530000 -2.841500 30.705000 ) 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 5908 CNSsolve> ! all new 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 5908 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 5908 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 213 atoms have been selected out of 5908 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 639 atoms have been selected out of 5908 Status of internal molecular topology database: -> NATOM= 5269(MAXA= 1000000) NBOND= 4286(MAXB= 1000000) -> NTHETA= 5183(MAXT= 2000000) NGRP= 1131(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 9 atoms have been selected out of 5269 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 16.0145 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -44.7190 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -25.8630 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5917(MAXA= 1000000) NBOND= 4718(MAXB= 1000000) -> NTHETA= 5399(MAXT= 2000000) NGRP= 1347(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5917 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5917 COOR: using atom subset. COOR: translation vector =( 13.530000 16.014500 -25.863000 ) 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 5917 CNSsolve> ! all new 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 5917 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 5917 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 5917 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 5917 Status of internal molecular topology database: -> NATOM= 5275(MAXA= 1000000) NBOND= 4290(MAXB= 1000000) -> NTHETA= 5185(MAXT= 2000000) NGRP= 1133(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 5275 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -7.00700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5923(MAXA= 1000000) NBOND= 4722(MAXB= 1000000) -> NTHETA= 5401(MAXT= 2000000) NGRP= 1349(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5923 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5923 COOR: using atom subset. COOR: translation vector =( 13.530000 16.014500 -7.007000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5923 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 23 atoms have been selected out of 5923 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5923 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 123 atoms have been selected out of 5923 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 438 atoms have been selected out of 5923 Status of internal molecular topology database: -> NATOM= 5485(MAXA= 1000000) NBOND= 4430(MAXB= 1000000) -> NTHETA= 5255(MAXT= 2000000) NGRP= 1203(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 210 atoms have been selected out of 5485 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 11.8490 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6133(MAXA= 1000000) NBOND= 4862(MAXB= 1000000) -> NTHETA= 5471(MAXT= 2000000) NGRP= 1419(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6133 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6133 COOR: using atom subset. COOR: translation vector =( 13.530000 16.014500 11.849000 ) 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 6133 CNSsolve> ! all new 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: 68 atoms have been selected out of 6133 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 6133 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 64 atoms have been selected out of 6133 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 396 atoms have been selected out of 6133 Status of internal molecular topology database: -> NATOM= 5737(MAXA= 1000000) NBOND= 4598(MAXB= 1000000) -> NTHETA= 5339(MAXT= 2000000) NGRP= 1287(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 252 atoms have been selected out of 5737 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 30.7050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6385(MAXA= 1000000) NBOND= 5030(MAXB= 1000000) -> NTHETA= 5555(MAXT= 2000000) NGRP= 1503(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6385 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6385 COOR: using atom subset. COOR: translation vector =( 13.530000 16.014500 30.705000 ) 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 6385 CNSsolve> ! all new 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 6385 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 6385 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6385 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6385 Status of internal molecular topology database: -> NATOM= 5737(MAXA= 1000000) NBOND= 4598(MAXB= 1000000) -> NTHETA= 5339(MAXT= 2000000) NGRP= 1287(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5737 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 34.8705 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -44.7190 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -25.8630 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6385(MAXA= 1000000) NBOND= 5030(MAXB= 1000000) -> NTHETA= 5555(MAXT= 2000000) NGRP= 1503(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6385 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6385 COOR: using atom subset. COOR: translation vector =( 13.530000 34.870500 -25.863000 ) 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 6385 CNSsolve> ! all new 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 6385 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 6385 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6385 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6385 Status of internal molecular topology database: -> NATOM= 5737(MAXA= 1000000) NBOND= 4598(MAXB= 1000000) -> NTHETA= 5339(MAXT= 2000000) NGRP= 1287(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W341" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5737 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -7.00700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6385(MAXA= 1000000) NBOND= 5030(MAXB= 1000000) -> NTHETA= 5555(MAXT= 2000000) NGRP= 1503(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6385 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6385 COOR: using atom subset. COOR: translation vector =( 13.530000 34.870500 -7.007000 ) 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 6385 CNSsolve> ! all new 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 6385 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 6385 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6385 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6385 Status of internal molecular topology database: -> NATOM= 5737(MAXA= 1000000) NBOND= 4598(MAXB= 1000000) -> NTHETA= 5339(MAXT= 2000000) NGRP= 1287(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W342" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5737 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 11.8490 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6385(MAXA= 1000000) NBOND= 5030(MAXB= 1000000) -> NTHETA= 5555(MAXT= 2000000) NGRP= 1503(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6385 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6385 COOR: using atom subset. COOR: translation vector =( 13.530000 34.870500 11.849000 ) 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 6385 CNSsolve> ! all new 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 6385 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 6385 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 211 atoms have been selected out of 6385 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 6385 Status of internal molecular topology database: -> NATOM= 5752(MAXA= 1000000) NBOND= 4608(MAXB= 1000000) -> NTHETA= 5344(MAXT= 2000000) NGRP= 1292(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W343" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 5752 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 30.7050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6400(MAXA= 1000000) NBOND= 5040(MAXB= 1000000) -> NTHETA= 5560(MAXT= 2000000) NGRP= 1508(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6400 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6400 COOR: using atom subset. COOR: translation vector =( 13.530000 34.870500 30.705000 ) 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 6400 CNSsolve> ! all new 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 6400 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 6400 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6400 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6400 Status of internal molecular topology database: -> NATOM= 5752(MAXA= 1000000) NBOND= 4608(MAXB= 1000000) -> NTHETA= 5344(MAXT= 2000000) NGRP= 1292(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W344" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5752 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 32.3860 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -40.5535 (real) CNSsolve> while ($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 $YTRANS set to -21.6975 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -44.7190 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -25.8630 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6400(MAXA= 1000000) NBOND= 5040(MAXB= 1000000) -> NTHETA= 5560(MAXT= 2000000) NGRP= 1508(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6400 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6400 COOR: using atom subset. COOR: translation vector =( 32.386000 -21.697500 -25.863000 ) 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 6400 CNSsolve> ! all new 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 6400 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 6400 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6400 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6400 Status of internal molecular topology database: -> NATOM= 5752(MAXA= 1000000) NBOND= 4608(MAXB= 1000000) -> NTHETA= 5344(MAXT= 2000000) NGRP= 1292(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W411" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5752 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -7.00700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6400(MAXA= 1000000) NBOND= 5040(MAXB= 1000000) -> NTHETA= 5560(MAXT= 2000000) NGRP= 1508(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6400 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6400 COOR: using atom subset. COOR: translation vector =( 32.386000 -21.697500 -7.007000 ) 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 6400 CNSsolve> ! all new 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 6400 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 6400 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6400 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6400 Status of internal molecular topology database: -> NATOM= 5752(MAXA= 1000000) NBOND= 4608(MAXB= 1000000) -> NTHETA= 5344(MAXT= 2000000) NGRP= 1292(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W412" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5752 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 11.8490 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6400(MAXA= 1000000) NBOND= 5040(MAXB= 1000000) -> NTHETA= 5560(MAXT= 2000000) NGRP= 1508(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6400 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6400 COOR: using atom subset. COOR: translation vector =( 32.386000 -21.697500 11.849000 ) 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 6400 CNSsolve> ! all new 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 6400 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 6400 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6400 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6400 Status of internal molecular topology database: -> NATOM= 5752(MAXA= 1000000) NBOND= 4608(MAXB= 1000000) -> NTHETA= 5344(MAXT= 2000000) NGRP= 1292(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W413" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5752 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 30.7050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6400(MAXA= 1000000) NBOND= 5040(MAXB= 1000000) -> NTHETA= 5560(MAXT= 2000000) NGRP= 1508(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6400 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6400 COOR: using atom subset. COOR: translation vector =( 32.386000 -21.697500 30.705000 ) 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 6400 CNSsolve> ! all new 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 6400 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 6400 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6400 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6400 Status of internal molecular topology database: -> NATOM= 5752(MAXA= 1000000) NBOND= 4608(MAXB= 1000000) -> NTHETA= 5344(MAXT= 2000000) NGRP= 1292(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W414" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5752 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -2.84150 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -44.7190 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -25.8630 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6400(MAXA= 1000000) NBOND= 5040(MAXB= 1000000) -> NTHETA= 5560(MAXT= 2000000) NGRP= 1508(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6400 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6400 COOR: using atom subset. COOR: translation vector =( 32.386000 -2.841500 -25.863000 ) 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 6400 CNSsolve> ! all new 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 6400 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 6400 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6400 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6400 Status of internal molecular topology database: -> NATOM= 5752(MAXA= 1000000) NBOND= 4608(MAXB= 1000000) -> NTHETA= 5344(MAXT= 2000000) NGRP= 1292(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W421" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5752 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -7.00700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6400(MAXA= 1000000) NBOND= 5040(MAXB= 1000000) -> NTHETA= 5560(MAXT= 2000000) NGRP= 1508(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6400 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6400 COOR: using atom subset. COOR: translation vector =( 32.386000 -2.841500 -7.007000 ) 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 6400 CNSsolve> ! all new 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 6400 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 6400 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6400 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6400 Status of internal molecular topology database: -> NATOM= 5752(MAXA= 1000000) NBOND= 4608(MAXB= 1000000) -> NTHETA= 5344(MAXT= 2000000) NGRP= 1292(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W422" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5752 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 11.8490 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6400(MAXA= 1000000) NBOND= 5040(MAXB= 1000000) -> NTHETA= 5560(MAXT= 2000000) NGRP= 1508(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6400 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6400 COOR: using atom subset. COOR: translation vector =( 32.386000 -2.841500 11.849000 ) 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 6400 CNSsolve> ! all new 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 6400 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 6400 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6400 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6400 Status of internal molecular topology database: -> NATOM= 5752(MAXA= 1000000) NBOND= 4608(MAXB= 1000000) -> NTHETA= 5344(MAXT= 2000000) NGRP= 1292(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W423" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5752 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 30.7050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6400(MAXA= 1000000) NBOND= 5040(MAXB= 1000000) -> NTHETA= 5560(MAXT= 2000000) NGRP= 1508(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6400 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6400 COOR: using atom subset. COOR: translation vector =( 32.386000 -2.841500 30.705000 ) 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 6400 CNSsolve> ! all new 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 6400 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 6400 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6400 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6400 Status of internal molecular topology database: -> NATOM= 5752(MAXA= 1000000) NBOND= 4608(MAXB= 1000000) -> NTHETA= 5344(MAXT= 2000000) NGRP= 1292(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W424" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5752 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 16.0145 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -44.7190 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -25.8630 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6400(MAXA= 1000000) NBOND= 5040(MAXB= 1000000) -> NTHETA= 5560(MAXT= 2000000) NGRP= 1508(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6400 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6400 COOR: using atom subset. COOR: translation vector =( 32.386000 16.014500 -25.863000 ) 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 6400 CNSsolve> ! all new 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 6400 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 6400 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6400 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6400 Status of internal molecular topology database: -> NATOM= 5752(MAXA= 1000000) NBOND= 4608(MAXB= 1000000) -> NTHETA= 5344(MAXT= 2000000) NGRP= 1292(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W431" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5752 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -7.00700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6400(MAXA= 1000000) NBOND= 5040(MAXB= 1000000) -> NTHETA= 5560(MAXT= 2000000) NGRP= 1508(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6400 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6400 COOR: using atom subset. COOR: translation vector =( 32.386000 16.014500 -7.007000 ) 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 6400 CNSsolve> ! all new 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 6400 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 6400 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 211 atoms have been selected out of 6400 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 6400 Status of internal molecular topology database: -> NATOM= 5767(MAXA= 1000000) NBOND= 4618(MAXB= 1000000) -> NTHETA= 5349(MAXT= 2000000) NGRP= 1297(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W432" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 5767 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 11.8490 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6415(MAXA= 1000000) NBOND= 5050(MAXB= 1000000) -> NTHETA= 5565(MAXT= 2000000) NGRP= 1513(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6415 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6415 COOR: using atom subset. COOR: translation vector =( 32.386000 16.014500 11.849000 ) 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 6415 CNSsolve> ! all new 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 6415 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 6415 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 182 atoms have been selected out of 6415 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 555 atoms have been selected out of 6415 Status of internal molecular topology database: -> NATOM= 5860(MAXA= 1000000) NBOND= 4680(MAXB= 1000000) -> NTHETA= 5380(MAXT= 2000000) NGRP= 1328(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W433" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 93 atoms have been selected out of 5860 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 30.7050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6508(MAXA= 1000000) NBOND= 5112(MAXB= 1000000) -> NTHETA= 5596(MAXT= 2000000) NGRP= 1544(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6508 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6508 COOR: using atom subset. COOR: translation vector =( 32.386000 16.014500 30.705000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6508 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6508 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6508 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6508 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6508 Status of internal molecular topology database: -> NATOM= 5860(MAXA= 1000000) NBOND= 4680(MAXB= 1000000) -> NTHETA= 5380(MAXT= 2000000) NGRP= 1328(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W434" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5860 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 34.8705 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -44.7190 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -25.8630 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6508(MAXA= 1000000) NBOND= 5112(MAXB= 1000000) -> NTHETA= 5596(MAXT= 2000000) NGRP= 1544(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6508 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6508 COOR: using atom subset. COOR: translation vector =( 32.386000 34.870500 -25.863000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6508 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6508 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6508 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6508 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6508 Status of internal molecular topology database: -> NATOM= 5860(MAXA= 1000000) NBOND= 4680(MAXB= 1000000) -> NTHETA= 5380(MAXT= 2000000) NGRP= 1328(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W441" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5860 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -7.00700 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6508(MAXA= 1000000) NBOND= 5112(MAXB= 1000000) -> NTHETA= 5596(MAXT= 2000000) NGRP= 1544(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6508 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6508 COOR: using atom subset. COOR: translation vector =( 32.386000 34.870500 -7.007000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6508 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6508 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6508 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6508 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6508 Status of internal molecular topology database: -> NATOM= 5860(MAXA= 1000000) NBOND= 4680(MAXB= 1000000) -> NTHETA= 5380(MAXT= 2000000) NGRP= 1328(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W442" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5860 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 11.8490 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6508(MAXA= 1000000) NBOND= 5112(MAXB= 1000000) -> NTHETA= 5596(MAXT= 2000000) NGRP= 1544(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6508 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6508 COOR: using atom subset. COOR: translation vector =( 32.386000 34.870500 11.849000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6508 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6508 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6508 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 6508 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 6508 Status of internal molecular topology database: -> NATOM= 5866(MAXA= 1000000) NBOND= 4684(MAXB= 1000000) -> NTHETA= 5382(MAXT= 2000000) NGRP= 1330(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W443" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 5866 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 30.7050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6514(MAXA= 1000000) NBOND= 5116(MAXB= 1000000) -> NTHETA= 5598(MAXT= 2000000) NGRP= 1546(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6514 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6514 COOR: using atom subset. COOR: translation vector =( 32.386000 34.870500 30.705000 ) 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 6514 CNSsolve> ! all new 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 6514 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 6514 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6514 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6514 Status of internal molecular topology database: -> NATOM= 5866(MAXA= 1000000) NBOND= 4684(MAXB= 1000000) -> NTHETA= 5382(MAXT= 2000000) NGRP= 1330(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W444" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5866 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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: 5866 atoms have been selected out of 5866 CNSsolve>show min (store1) (segid w*) SELRPN: 3576 atoms have been selected out of 5866 SHOW: minimum of selected elements = 2291.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3576 atoms have been selected out of 5866 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3576 atoms have been selected out of 5866 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3576 atoms have been selected out of 5866 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 $thickness)) end SELRPN: 0 atoms have been selected out of 5866 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5866(MAXA= 1000000) NBOND= 4684(MAXB= 1000000) -> NTHETA= 5382(MAXT= 2000000) NGRP= 1330(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($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 5866 CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec sani ncs end CNSsolve> else CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec sani end CNSsolve> end if CNSsolve> CNSsolve> {* -- write the coordinates with water to see what's going on -- *} CNSsolve> if ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> if ( $count < 10 ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($waternam0 = $outwatr+"0"+encode($count)+"_waterIni.pdb") CNSsolve> else CNSsolve> evaluate ($waternam0 = $outwatr+encode($count)+"_waterIni.pdb") EVALUATE: symbol $WATERNAM0 set to "refinedPDB_w/resa_15_waterIni.pdb" (string) CNSsolve> end if CNSsolve> write coordinates output = $waternam0 end ASSFIL: file resa_15_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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 3 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 2 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 3 and name N ) (resid 3 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 3 and name C ) (resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 4 and name N ) (resid 4 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 4 and name C ) (resid 5 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 5 and name N ) (resid 5 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 5 and name C ) (resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 6 and name N ) (resid 6 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 6 and name C ) (resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 7 and name N ) (resid 7 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 7 and name C ) (resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 8 and name N ) (resid 8 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 8 and name C ) (resid 9 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 9 and name N ) (resid 9 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 11 and name C ) (resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 12 and name N ) (resid 12 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 12 and name C ) (resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 17 and name C ) (resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 18 and name N ) (resid 18 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 18 and name C ) (resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 19 and name N ) (resid 19 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 27 and name C ) (resid 28 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 28 and name N ) (resid 28 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 28 and name C ) (resid 29 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 29 and name N ) (resid 29 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 29 and name C ) (resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 30 and name N ) (resid 30 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 30 and name C ) (resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 31 and name N ) (resid 31 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 31 and name C ) (resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 32 and name N ) (resid 32 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 34 and name C ) (resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 35 and name N ) (resid 35 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 35 and name C ) (resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 36 and name N ) (resid 36 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 36 and name C ) (resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 37 and name N ) (resid 37 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 37 and name C ) (resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 38 and name N ) (resid 38 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 38 and name C ) (resid 39 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 39 and name N ) (resid 39 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 41 and name C ) (resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 42 and name N ) (resid 42 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 42 and name C ) (resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 43 and name N ) (resid 43 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 43 and name C ) (resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 44 and name N ) (resid 44 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 44 and name C ) (resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 45 and name N ) (resid 45 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 45 and name C ) (resid 46 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 46 and name N ) (resid 46 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 46 and name C ) (resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 47 and name N ) (resid 47 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 60 and name C ) (resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 61 and name N ) (resid 61 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 61 and name C ) (resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 62 and name N ) (resid 62 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 62 and name C ) (resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 63 and name N ) (resid 63 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 63 and name C ) (resid 64 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 64 and name N ) (resid 64 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 64 and name C ) (resid 65 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 65 and name N ) (resid 65 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 65 and name C ) (resid 66 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 66 and name N ) (resid 66 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 66 and name C ) (resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 67 and name N ) (resid 67 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 67 and name C ) (resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 68 and name N ) (resid 68 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 68 and name C ) (resid 69 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 69 and name N ) (resid 69 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 69 and name C ) (resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 70 and name N ) (resid 70 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 70 and name C ) (resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 71 and name N ) (resid 71 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 71 and name C ) (resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 72 and name N ) (resid 72 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 87 and name C ) (resid 88 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 88 and name N ) (resid 88 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 88 and name C ) (resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 89 and name N ) (resid 89 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 89 and name C ) (resid 90 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 90 and name N ) (resid 90 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 90 and name C ) (resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 91 and name N ) (resid 91 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 91 and name C ) (resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 92 and name N ) (resid 92 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 92 and name C ) (resid 93 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 93 and name N ) (resid 93 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 93 and name C ) (resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 94 and name N ) (resid 94 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 94 and name C ) (resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 95 and name N ) (resid 95 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 96 and name C ) (resid 97 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 97 and name N ) (resid 97 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 98 and name C ) (resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 99 and name N ) (resid 99 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 103 and name C ) (resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 104 and name N ) (resid 104 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 104 and name C ) (resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 105 and name N ) (resid 105 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 105 and name C ) (resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 106 and name N ) (resid 106 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 106 and name C ) (resid 107 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 107 and name N ) (resid 107 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 109 and name C ) (resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 110 and name N ) (resid 110 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 110 and name C ) (resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 111 and name N ) (resid 111 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 111 and name C ) (resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 112 and name N ) (resid 112 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 112 and name C ) (resid 113 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 113 and name N ) (resid 113 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 113 and name C ) (resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 114 and name N ) (resid 114 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 114 and name C ) (resid 115 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 115 and name N ) (resid 115 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 115 and name C ) (resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 116 and name N ) (resid 116 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 116 and name C ) (resid 117 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 117 and name N ) (resid 117 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 117 and name C ) (resid 118 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 118 and name N ) (resid 118 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 118 and name C ) (resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 119 and name N ) (resid 119 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 119 and name C ) (resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 120 and name N ) (resid 120 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 120 and name C ) (resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 121 and name N ) (resid 121 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 121 and name C ) (resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 122 and name N ) (resid 122 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 122 and name C ) (resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 123 and name N ) (resid 123 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 123 and name C ) (resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 124 and name N ) (resid 124 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 124 and name C ) (resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 125 and name N ) (resid 125 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 125 and name C ) (resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 126 and name N ) (resid 126 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 126 and name C ) (resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 127 and name N ) (resid 127 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 127 and name C ) (resid 128 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 DIHEDRAL> assign (resid 128 and name N ) (resid 128 and name CA ) SELRPN: 1 atoms have been selected out of 5866 SELRPN: 1 atoms have been selected out of 5866 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 5866 SELRPN: 1 atoms have been selected out of 5866 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 $rhomb1 using harmonic potential. Setting coefficients for class RDC1 to 0.000 6.376 0.589 SANI> @@$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 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 4 and name HN ) -11.754 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 6 and name HN ) -8.853 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 7 and name HN ) -3.090 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 8 and name HN ) -4.637 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 10 and name HN ) 2.338 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 11 and name HN ) -3.007 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 12 and name HN ) 10.756 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 13 and name HN ) 10.181 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 14 and name HN ) 6.155 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 17 and name HN ) 7.846 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 18 and name HN ) 8.367 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 20 and name HN ) 14.385 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 26 and name HN ) -6.146 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 30 and name HN ) -8.341 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 31 and name HN ) -3.557 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 32 and name HN ) 0.704 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 33 and name HN ) -0.770 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 34 and name HN ) 12.821 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 35 and name HN ) 11.576 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 36 and name HN ) 7.225 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 37 and name HN ) 14.133 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 38 and name HN ) 11.139 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 42 and name HN ) 8.584 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 43 and name HN ) 5.886 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 44 and name HN ) 11.634 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 45 and name HN ) 10.958 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 47 and name HN ) 6.771 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 48 and name HN ) 9.069 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 53 and name HN ) -3.613 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 54 and name HN ) -9.868 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 55 and name HN ) -8.901 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 56 and name HN ) -8.583 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 57 and name HN ) -2.719 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 58 and name HN ) -2.207 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 59 and name HN ) -2.584 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 60 and name HN ) 9.374 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 61 and name HN ) 12.143 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 62 and name HN ) -1.645 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 63 and name HN ) 0.619 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 67 and name HN ) 7.955 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 68 and name HN ) 12.594 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 70 and name HN ) 4.501 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 71 and name HN ) 14.020 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 72 and name HN ) 10.933 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 73 and name HN ) 2.891 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 76 and name HN ) 4.685 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 79 and name HN ) -8.908 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 81 and name HN ) -3.262 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 82 and name HN ) -6.854 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 83 and name HN ) -1.151 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 84 and name HN ) -3.495 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 85 and name HN ) -3.674 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 86 and name HN ) 3.223 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 89 and name HN ) -1.765 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 91 and name HN ) 10.104 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 92 and name HN ) 5.790 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 94 and name HN ) 7.828 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 95 and name HN ) 10.733 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 98 and name HN ) 9.797 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 99 and name HN ) 6.651 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 102 and name HN ) 4.681 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 105 and name HN ) -4.243 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 106 and name HN ) -5.457 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 108 and name HN ) -1.224 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 109 and name HN ) -1.125 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 110 and name HN ) 7.766 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 111 and name HN ) 12.080 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 112 and name HN ) 12.479 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 114 and name HN ) 8.751 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 119 and name HN ) 11.643 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 120 and name HN ) 10.596 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 121 and name HN ) 8.376 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 122 and name HN ) 10.805 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 123 and name HN ) 9.317 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 124 and name HN ) 8.726 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 125 and name HN ) 10.337 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 126 and name HN ) 11.756 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 127 and name HN ) 6.190 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> class=rdc2 potential=harmonic coeff 0.0 $da2 $rhomb2 using harmonic potential. Setting coefficients for class RDC2 to 0.000 -6.695 0.300 SANI> @@$file2sani ASSFIL: file or36_rdc2.tbl opened. SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 4 and name HN ) 2.719 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 6 and name HN ) 1.615 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 7 and name HN ) 9.168 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 8 and name HN ) 3.954 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 10 and name HN ) 9.690 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 11 and name HN ) -10.087 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 12 and name HN ) -5.651 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 13 and name HN ) 4.498 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 14 and name HN ) 3.621 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 17 and name HN ) 3.805 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 18 and name HN ) -0.834 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 19 and name HN ) -8.311 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 20 and name HN ) -2.179 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 21 and name HN ) -8.421 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 22 and name HN ) -6.524 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 26 and name HN ) -10.150 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 27 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 27 and name HN ) -7.666 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 30 and name HN ) 4.560 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 31 and name HN ) 9.436 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 32 and name HN ) 5.971 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 33 and name HN ) 10.296 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 34 and name HN ) -2.763 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 35 and name HN ) -2.464 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 36 and name HN ) -11.782 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 37 and name HN ) -6.001 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 38 and name HN ) -3.482 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 41 and name HN ) -3.602 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 42 and name HN ) -4.442 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 43 and name HN ) -12.249 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 44 and name HN ) -9.137 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 45 and name HN ) -3.386 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 47 and name HN ) -12.227 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 48 and name HN ) 1.840 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 53 and name HN ) 7.347 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 54 and name HN ) -1.495 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 55 and name HN ) 7.592 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 56 and name HN ) 3.146 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 57 and name HN ) 10.029 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 58 and name HN ) 6.245 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 59 and name HN ) 7.297 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 60 and name HN ) 0.190 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 61 and name HN ) -8.433 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 62 and name HN ) -13.595 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 63 and name HN ) -11.503 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 67 and name HN ) -12.856 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 68 and name HN ) -7.756 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 70 and name HN ) -13.614 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 71 and name HN ) -8.430 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 72 and name HN ) -5.781 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 73 and name HN ) -8.177 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 76 and name HN ) 0.633 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 78 and name HN ) 0.989 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 79 and name HN ) 7.590 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 81 and name HN ) 8.322 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 82 and name HN ) 1.540 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 83 and name HN ) 6.212 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 84 and name HN ) 1.878 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 85 and name HN ) -0.629 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 86 and name HN ) 4.039 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 87 and name HN ) -2.879 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 89 and name HN ) -7.852 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 91 and name HN ) -5.885 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 92 and name HN ) -8.060 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 94 and name HN ) -5.043 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 95 and name HN ) -7.429 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 98 and name HN ) -4.778 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 99 and name HN ) -6.601 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 102 and name HN ) 4.176 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 104 and name HN ) 4.812 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 105 and name HN ) 8.048 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 106 and name HN ) 2.189 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 108 and name HN ) 0.836 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 109 and name HN ) -6.605 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 110 and name HN ) -10.673 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 111 and name HN ) -0.055 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 112 and name HN ) -5.135 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 114 and name HN ) -10.031 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 116 and name HN ) -9.336 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 119 and name HN ) -6.362 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 120 and name HN ) -11.846 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 121 and name HN ) -13.762 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 122 and name HN ) -5.881 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 123 and name HN ) -9.774 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 124 and name HN ) -16.184 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 125 and name HN ) -5.953 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 126 and name HN ) 0.290 2.500 SELRPN: 1 atoms have been selected out of 5866 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5866 SELRPN> ( resid 127 and name HN ) -10.540 2.500 SELRPN: 1 atoms have been selected out of 5866 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 ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3576 atoms have been selected out of 5866 SELRPN: 3576 atoms have been selected out of 5866 SELRPN: 3576 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> end if CNSsolve> CNSsolve> {* reduce improper and angle force constant for some atoms *} CNSsolve> evaluate ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 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 5866 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10728 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10636 exclusions and 5857 interactions(1-4) NBONDS: found 595998 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10638.052 grad(E)=10.154 E(BOND)=2.209 E(ANGL)=5.344 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=874.883 E(ELEC)=-13643.761 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10727.345 grad(E)=8.570 E(BOND)=6.519 E(ANGL)=11.723 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=866.861 E(ELEC)=-13735.720 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10872.587 grad(E)=7.745 E(BOND)=98.454 E(ANGL)=143.313 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=838.689 E(ELEC)=-14076.315 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11046.196 grad(E)=6.122 E(BOND)=227.710 E(ANGL)=63.657 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=816.539 E(ELEC)=-14277.373 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11121.531 grad(E)=6.647 E(BOND)=469.848 E(ANGL)=14.944 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=792.251 E(ELEC)=-14521.847 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11367.279 grad(E)=6.044 E(BOND)=513.567 E(ANGL)=18.043 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=795.857 E(ELEC)=-14818.018 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11525.477 grad(E)=8.610 E(BOND)=839.730 E(ANGL)=42.287 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=816.963 E(ELEC)=-15347.729 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11911.871 grad(E)=11.828 E(BOND)=702.742 E(ANGL)=110.536 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=861.593 E(ELEC)=-15710.014 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-11913.082 grad(E)=11.299 E(BOND)=702.037 E(ANGL)=95.029 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=857.713 E(ELEC)=-15691.134 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12338.445 grad(E)=9.172 E(BOND)=664.146 E(ANGL)=83.343 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=901.158 E(ELEC)=-16110.364 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12338.542 grad(E)=9.075 E(BOND)=662.536 E(ANGL)=79.891 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=900.098 E(ELEC)=-16104.338 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12514.895 grad(E)=7.344 E(BOND)=383.398 E(ANGL)=59.265 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=889.259 E(ELEC)=-15970.090 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12523.605 grad(E)=6.211 E(BOND)=418.759 E(ANGL)=37.895 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=890.684 E(ELEC)=-15994.215 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12603.310 grad(E)=5.282 E(BOND)=320.575 E(ANGL)=18.005 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=887.606 E(ELEC)=-15952.767 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12620.647 grad(E)=5.916 E(BOND)=269.226 E(ANGL)=23.506 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=885.820 E(ELEC)=-15922.472 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12682.682 grad(E)=6.401 E(BOND)=199.011 E(ANGL)=104.604 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=874.887 E(ELEC)=-15984.456 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12685.801 grad(E)=5.791 E(BOND)=208.993 E(ANGL)=78.726 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=876.559 E(ELEC)=-15973.352 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12779.077 grad(E)=5.525 E(BOND)=168.113 E(ANGL)=74.106 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=872.352 E(ELEC)=-16016.921 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-12868.677 grad(E)=7.024 E(BOND)=178.157 E(ANGL)=73.282 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=872.709 E(ELEC)=-16116.099 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- NBONDS: found 596123 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13074.846 grad(E)=7.595 E(BOND)=306.156 E(ANGL)=47.742 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=851.230 E(ELEC)=-16403.246 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13078.349 grad(E)=8.176 E(BOND)=336.321 E(ANGL)=57.753 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=850.232 E(ELEC)=-16445.928 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13188.627 grad(E)=7.030 E(BOND)=676.258 E(ANGL)=48.856 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=825.845 E(ELEC)=-16862.858 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-13221.610 grad(E)=5.392 E(BOND)=531.731 E(ANGL)=20.943 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=830.961 E(ELEC)=-16728.518 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13268.304 grad(E)=5.039 E(BOND)=467.388 E(ANGL)=19.293 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=828.335 E(ELEC)=-16706.592 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-13305.547 grad(E)=5.867 E(BOND)=382.494 E(ANGL)=28.360 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=824.203 E(ELEC)=-16663.877 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13360.651 grad(E)=6.906 E(BOND)=313.614 E(ANGL)=74.636 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=836.746 E(ELEC)=-16708.920 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-13368.970 grad(E)=5.810 E(BOND)=326.211 E(ANGL)=45.910 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=832.774 E(ELEC)=-16697.137 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-13438.901 grad(E)=5.816 E(BOND)=306.397 E(ANGL)=58.112 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=855.386 E(ELEC)=-16782.068 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-13449.494 grad(E)=6.438 E(BOND)=314.237 E(ANGL)=73.658 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=872.393 E(ELEC)=-16833.054 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-13503.432 grad(E)=6.135 E(BOND)=284.323 E(ANGL)=37.910 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=888.367 E(ELEC)=-16837.303 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13509.235 grad(E)=5.322 E(BOND)=288.386 E(ANGL)=31.234 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=884.185 E(ELEC)=-16836.312 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-13554.904 grad(E)=5.027 E(BOND)=294.521 E(ANGL)=26.239 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=888.848 E(ELEC)=-16887.784 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-13636.582 grad(E)=6.372 E(BOND)=390.917 E(ANGL)=47.181 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=917.529 E(ELEC)=-17115.481 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- NBONDS: found 596784 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-13698.675 grad(E)=7.980 E(BOND)=563.454 E(ANGL)=78.596 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=953.910 E(ELEC)=-17417.907 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-13721.884 grad(E)=6.080 E(BOND)=485.391 E(ANGL)=42.720 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=937.681 E(ELEC)=-17310.949 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13849.144 grad(E)=5.182 E(BOND)=404.392 E(ANGL)=27.901 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=960.685 E(ELEC)=-17365.395 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-13905.344 grad(E)=5.963 E(BOND)=371.949 E(ANGL)=31.899 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=1002.570 E(ELEC)=-17435.035 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0012 ----------------------- | Etotal =-13777.803 grad(E)=11.882 E(BOND)=392.522 E(ANGL)=279.749 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=1071.628 E(ELEC)=-17644.975 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-13970.561 grad(E)=5.349 E(BOND)=348.515 E(ANGL)=49.955 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=1022.293 E(ELEC)=-17514.597 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-14016.475 grad(E)=4.771 E(BOND)=303.190 E(ANGL)=36.538 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=1028.291 E(ELEC)=-17507.767 | | E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- 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 5866 CNSsolve> do (refx=x) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (refy=y) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (refz=z) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2324 atoms have been selected out of 5866 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17598 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10636 exclusions and 5857 interactions(1-4) NBONDS: found 597130 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14016.475 grad(E)=4.771 E(BOND)=303.190 E(ANGL)=36.538 | | E(DIHE)=950.974 E(IMPR)=1156.601 E(VDW )=1028.291 E(ELEC)=-17507.767 | | E(HARM)=0.000 E(CDIH)=0.160 E(NOE )=10.538 E(SANI)=4.998 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14026.211 grad(E)=4.528 E(BOND)=302.782 E(ANGL)=36.225 | | E(DIHE)=950.532 E(IMPR)=1156.005 E(VDW )=1024.501 E(ELEC)=-17511.656 | | E(HARM)=0.002 E(CDIH)=0.155 E(NOE )=10.255 E(SANI)=4.987 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-14090.139 grad(E)=3.657 E(BOND)=318.299 E(ANGL)=36.526 | | E(DIHE)=946.574 E(IMPR)=1150.698 E(VDW )=991.214 E(ELEC)=-17546.555 | | E(HARM)=0.175 E(CDIH)=0.133 E(NOE )=7.902 E(SANI)=4.895 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-14111.485 grad(E)=5.464 E(BOND)=368.381 E(ANGL)=42.460 | | E(DIHE)=942.641 E(IMPR)=1145.507 E(VDW )=959.324 E(ELEC)=-17581.293 | | E(HARM)=0.632 E(CDIH)=0.150 E(NOE )=5.900 E(SANI)=4.814 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-14273.079 grad(E)=4.237 E(BOND)=364.903 E(ANGL)=56.894 | | E(DIHE)=936.569 E(IMPR)=1130.121 E(VDW )=889.346 E(ELEC)=-17661.410 | | E(HARM)=2.615 E(CDIH)=0.164 E(NOE )=2.973 E(SANI)=4.746 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0009 ----------------------- | Etotal =-14435.354 grad(E)=6.371 E(BOND)=470.065 E(ANGL)=149.114 | | E(DIHE)=922.696 E(IMPR)=1098.841 E(VDW )=752.582 E(ELEC)=-17849.593 | | E(HARM)=14.869 E(CDIH)=1.257 E(NOE )=0.038 E(SANI)=4.777 | ------------------------------------------------------------------------------- NBONDS: found 597002 intra-atom interactions --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-14415.500 grad(E)=12.637 E(BOND)=643.264 E(ANGL)=384.430 | | E(DIHE)=909.626 E(IMPR)=1070.361 E(VDW )=622.077 E(ELEC)=-18106.389 | | E(HARM)=52.778 E(CDIH)=2.738 E(NOE )=0.168 E(SANI)=5.446 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-14592.839 grad(E)=5.128 E(BOND)=432.505 E(ANGL)=235.377 | | E(DIHE)=915.770 E(IMPR)=1082.640 E(VDW )=680.957 E(ELEC)=-17976.554 | | E(HARM)=29.927 E(CDIH)=1.520 E(NOE )=0.072 E(SANI)=4.947 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-14706.028 grad(E)=3.871 E(BOND)=370.279 E(ANGL)=292.155 | | E(DIHE)=908.408 E(IMPR)=1076.047 E(VDW )=638.995 E(ELEC)=-18041.392 | | E(HARM)=43.430 E(CDIH)=0.743 E(NOE )=0.117 E(SANI)=5.191 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-14707.973 grad(E)=4.367 E(BOND)=371.997 E(ANGL)=303.360 | | E(DIHE)=907.349 E(IMPR)=1075.205 E(VDW )=633.294 E(ELEC)=-18050.995 | | E(HARM)=45.757 E(CDIH)=0.684 E(NOE )=0.125 E(SANI)=5.251 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-14781.968 grad(E)=4.876 E(BOND)=349.564 E(ANGL)=336.769 | | E(DIHE)=902.213 E(IMPR)=1076.160 E(VDW )=603.825 E(ELEC)=-18115.393 | | E(HARM)=58.677 E(CDIH)=0.266 E(NOE )=0.175 E(SANI)=5.776 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14782.863 grad(E)=4.383 E(BOND)=346.409 E(ANGL)=331.101 | | E(DIHE)=902.710 E(IMPR)=1076.027 E(VDW )=606.544 E(ELEC)=-18109.062 | | E(HARM)=57.282 E(CDIH)=0.287 E(NOE )=0.169 E(SANI)=5.671 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-14846.039 grad(E)=4.961 E(BOND)=355.396 E(ANGL)=329.381 | | E(DIHE)=899.728 E(IMPR)=1082.286 E(VDW )=581.197 E(ELEC)=-18169.865 | | E(HARM)=69.627 E(CDIH)=0.121 E(NOE )=0.326 E(SANI)=5.764 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-14847.620 grad(E)=4.262 E(BOND)=348.665 E(ANGL)=325.568 | | E(DIHE)=900.117 E(IMPR)=1081.392 E(VDW )=584.415 E(ELEC)=-18161.658 | | E(HARM)=67.806 E(CDIH)=0.128 E(NOE )=0.290 E(SANI)=5.658 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-14924.551 grad(E)=3.274 E(BOND)=347.233 E(ANGL)=298.971 | | E(DIHE)=897.488 E(IMPR)=1090.201 E(VDW )=563.869 E(ELEC)=-18207.556 | | E(HARM)=78.699 E(CDIH)=0.085 E(NOE )=0.683 E(SANI)=5.776 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-14929.989 grad(E)=4.129 E(BOND)=359.948 E(ANGL)=296.169 | | E(DIHE)=896.650 E(IMPR)=1093.401 E(VDW )=557.422 E(ELEC)=-18223.396 | | E(HARM)=82.941 E(CDIH)=0.085 E(NOE )=0.897 E(SANI)=5.895 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-15014.347 grad(E)=3.755 E(BOND)=363.734 E(ANGL)=273.741 | | E(DIHE)=892.102 E(IMPR)=1108.851 E(VDW )=537.399 E(ELEC)=-18297.999 | | E(HARM)=100.127 E(CDIH)=0.142 E(NOE )=1.505 E(SANI)=6.051 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15014.938 grad(E)=4.075 E(BOND)=368.999 E(ANGL)=273.319 | | E(DIHE)=891.715 E(IMPR)=1110.310 E(VDW )=535.828 E(ELEC)=-18304.796 | | E(HARM)=101.876 E(CDIH)=0.162 E(NOE )=1.575 E(SANI)=6.073 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-15101.768 grad(E)=3.363 E(BOND)=367.281 E(ANGL)=255.576 | | E(DIHE)=889.334 E(IMPR)=1129.773 E(VDW )=522.143 E(ELEC)=-18397.205 | | E(HARM)=123.678 E(CDIH)=0.399 E(NOE )=0.910 E(SANI)=6.342 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15101.929 grad(E)=3.507 E(BOND)=369.968 E(ANGL)=255.454 | | E(DIHE)=889.244 E(IMPR)=1130.677 E(VDW )=521.664 E(ELEC)=-18401.361 | | E(HARM)=124.764 E(CDIH)=0.419 E(NOE )=0.886 E(SANI)=6.357 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-15151.939 grad(E)=3.885 E(BOND)=382.449 E(ANGL)=237.278 | | E(DIHE)=886.228 E(IMPR)=1142.488 E(VDW )=513.497 E(ELEC)=-18465.496 | | E(HARM)=144.371 E(CDIH)=0.130 E(NOE )=0.513 E(SANI)=6.603 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-15154.605 grad(E)=3.110 E(BOND)=370.689 E(ANGL)=238.897 | | E(DIHE)=886.754 E(IMPR)=1140.255 E(VDW )=514.717 E(ELEC)=-18453.724 | | E(HARM)=140.534 E(CDIH)=0.147 E(NOE )=0.572 E(SANI)=6.552 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-15208.061 grad(E)=2.719 E(BOND)=370.653 E(ANGL)=232.055 | | E(DIHE)=883.166 E(IMPR)=1144.376 E(VDW )=509.859 E(ELEC)=-18509.702 | | E(HARM)=154.258 E(CDIH)=0.212 E(NOE )=0.344 E(SANI)=6.718 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-15212.952 grad(E)=3.608 E(BOND)=383.088 E(ANGL)=232.422 | | E(DIHE)=881.766 E(IMPR)=1146.202 E(VDW )=508.405 E(ELEC)=-18532.527 | | E(HARM)=160.304 E(CDIH)=0.309 E(NOE )=0.269 E(SANI)=6.809 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-15276.111 grad(E)=3.486 E(BOND)=383.542 E(ANGL)=236.674 | | E(DIHE)=877.741 E(IMPR)=1149.206 E(VDW )=504.908 E(ELEC)=-18617.690 | | E(HARM)=182.069 E(CDIH)=0.387 E(NOE )=0.028 E(SANI)=7.023 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-15276.534 grad(E)=3.780 E(BOND)=386.696 E(ANGL)=238.652 | | E(DIHE)=877.405 E(IMPR)=1149.524 E(VDW )=504.783 E(ELEC)=-18625.257 | | E(HARM)=184.165 E(CDIH)=0.414 E(NOE )=0.024 E(SANI)=7.060 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-15321.961 grad(E)=4.540 E(BOND)=381.085 E(ANGL)=259.440 | | E(DIHE)=872.674 E(IMPR)=1148.945 E(VDW )=501.350 E(ELEC)=-18704.047 | | E(HARM)=210.307 E(CDIH)=0.572 E(NOE )=0.014 E(SANI)=7.698 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-15325.948 grad(E)=3.446 E(BOND)=374.905 E(ANGL)=249.227 | | E(DIHE)=873.672 E(IMPR)=1148.984 E(VDW )=501.720 E(ELEC)=-18686.583 | | E(HARM)=204.157 E(CDIH)=0.492 E(NOE )=0.015 E(SANI)=7.462 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-15365.772 grad(E)=3.089 E(BOND)=366.360 E(ANGL)=259.273 | | E(DIHE)=869.779 E(IMPR)=1145.398 E(VDW )=498.255 E(ELEC)=-18734.250 | | E(HARM)=221.384 E(CDIH)=0.471 E(NOE )=0.019 E(SANI)=7.539 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15365.800 grad(E)=3.008 E(BOND)=365.933 E(ANGL)=258.660 | | E(DIHE)=869.877 E(IMPR)=1145.486 E(VDW )=498.320 E(ELEC)=-18733.006 | | E(HARM)=220.911 E(CDIH)=0.469 E(NOE )=0.019 E(SANI)=7.531 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-15404.274 grad(E)=2.292 E(BOND)=359.681 E(ANGL)=262.208 | | E(DIHE)=867.373 E(IMPR)=1140.888 E(VDW )=497.788 E(ELEC)=-18773.532 | | E(HARM)=233.238 E(CDIH)=0.280 E(NOE )=0.036 E(SANI)=7.766 | ------------------------------------------------------------------------------- NBONDS: found 597494 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-15407.471 grad(E)=2.932 E(BOND)=365.752 E(ANGL)=265.897 | | E(DIHE)=866.445 E(IMPR)=1139.222 E(VDW )=497.890 E(ELEC)=-18789.114 | | E(HARM)=238.260 E(CDIH)=0.251 E(NOE )=0.047 E(SANI)=7.879 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-15455.243 grad(E)=2.664 E(BOND)=359.726 E(ANGL)=265.124 | | E(DIHE)=864.131 E(IMPR)=1132.111 E(VDW )=502.213 E(ELEC)=-18841.090 | | E(HARM)=254.031 E(CDIH)=0.182 E(NOE )=0.153 E(SANI)=8.176 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-15457.492 grad(E)=3.272 E(BOND)=365.657 E(ANGL)=267.103 | | E(DIHE)=863.538 E(IMPR)=1130.341 E(VDW )=503.684 E(ELEC)=-18855.133 | | E(HARM)=258.620 E(CDIH)=0.229 E(NOE )=0.199 E(SANI)=8.270 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-15513.814 grad(E)=2.763 E(BOND)=359.944 E(ANGL)=269.703 | | E(DIHE)=859.414 E(IMPR)=1122.150 E(VDW )=509.819 E(ELEC)=-18924.644 | | E(HARM)=280.046 E(CDIH)=0.404 E(NOE )=0.530 E(SANI)=8.818 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-15514.734 grad(E)=3.121 E(BOND)=363.882 E(ANGL)=271.920 | | E(DIHE)=858.845 E(IMPR)=1121.062 E(VDW )=510.961 E(ELEC)=-18934.801 | | E(HARM)=283.441 E(CDIH)=0.451 E(NOE )=0.600 E(SANI)=8.906 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-15556.691 grad(E)=3.132 E(BOND)=377.603 E(ANGL)=285.471 | | E(DIHE)=855.005 E(IMPR)=1115.993 E(VDW )=518.115 E(ELEC)=-19027.658 | | E(HARM)=307.733 E(CDIH)=0.355 E(NOE )=1.153 E(SANI)=9.542 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-15558.373 grad(E)=2.578 E(BOND)=368.856 E(ANGL)=281.740 | | E(DIHE)=855.603 E(IMPR)=1116.772 E(VDW )=516.698 E(ELEC)=-19012.341 | | E(HARM)=303.482 E(CDIH)=0.356 E(NOE )=1.032 E(SANI)=9.429 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-15590.612 grad(E)=2.473 E(BOND)=375.460 E(ANGL)=280.078 | | E(DIHE)=854.132 E(IMPR)=1115.902 E(VDW )=519.484 E(ELEC)=-19063.174 | | E(HARM)=316.359 E(CDIH)=0.084 E(NOE )=1.244 E(SANI)=9.819 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-15590.852 grad(E)=2.690 E(BOND)=378.285 E(ANGL)=280.360 | | E(DIHE)=853.997 E(IMPR)=1115.834 E(VDW )=519.810 E(ELEC)=-19067.979 | | E(HARM)=317.639 E(CDIH)=0.075 E(NOE )=1.266 E(SANI)=9.859 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (refy=y) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (refz=z) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17598 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15908.491 grad(E)=2.803 E(BOND)=378.285 E(ANGL)=280.360 | | E(DIHE)=853.997 E(IMPR)=1115.834 E(VDW )=519.810 E(ELEC)=-19067.979 | | E(HARM)=0.000 E(CDIH)=0.075 E(NOE )=1.266 E(SANI)=9.859 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15917.293 grad(E)=2.196 E(BOND)=373.550 E(ANGL)=278.966 | | E(DIHE)=853.665 E(IMPR)=1116.119 E(VDW )=518.774 E(ELEC)=-19069.482 | | E(HARM)=0.005 E(CDIH)=0.063 E(NOE )=1.189 E(SANI)=9.860 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-15929.351 grad(E)=2.199 E(BOND)=371.205 E(ANGL)=277.429 | | E(DIHE)=852.622 E(IMPR)=1117.048 E(VDW )=515.577 E(ELEC)=-19074.248 | | E(HARM)=0.090 E(CDIH)=0.062 E(NOE )=0.963 E(SANI)=9.902 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15948.458 grad(E)=1.769 E(BOND)=368.132 E(ANGL)=272.653 | | E(DIHE)=851.723 E(IMPR)=1119.215 E(VDW )=511.700 E(ELEC)=-19082.699 | | E(HARM)=0.245 E(CDIH)=0.048 E(NOE )=0.707 E(SANI)=9.818 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-15954.451 grad(E)=2.744 E(BOND)=372.226 E(ANGL)=272.682 | | E(DIHE)=850.895 E(IMPR)=1121.397 E(VDW )=508.195 E(ELEC)=-19090.773 | | E(HARM)=0.531 E(CDIH)=0.066 E(NOE )=0.507 E(SANI)=9.823 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-15982.182 grad(E)=2.340 E(BOND)=371.167 E(ANGL)=272.070 | | E(DIHE)=849.704 E(IMPR)=1127.676 E(VDW )=501.213 E(ELEC)=-19115.790 | | E(HARM)=1.591 E(CDIH)=0.143 E(NOE )=0.217 E(SANI)=9.828 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-15982.486 grad(E)=2.592 E(BOND)=372.392 E(ANGL)=273.362 | | E(DIHE)=849.576 E(IMPR)=1128.447 E(VDW )=500.468 E(ELEC)=-19118.695 | | E(HARM)=1.763 E(CDIH)=0.161 E(NOE )=0.194 E(SANI)=9.845 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-16010.096 grad(E)=2.128 E(BOND)=371.270 E(ANGL)=285.588 | | E(DIHE)=847.670 E(IMPR)=1135.610 E(VDW )=493.230 E(ELEC)=-19157.251 | | E(HARM)=3.730 E(CDIH)=0.237 E(NOE )=0.087 E(SANI)=9.731 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16010.403 grad(E)=2.356 E(BOND)=372.906 E(ANGL)=287.947 | | E(DIHE)=847.458 E(IMPR)=1136.484 E(VDW )=492.465 E(ELEC)=-19161.754 | | E(HARM)=4.023 E(CDIH)=0.257 E(NOE )=0.084 E(SANI)=9.728 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-16036.655 grad(E)=1.969 E(BOND)=374.364 E(ANGL)=303.986 | | E(DIHE)=844.949 E(IMPR)=1142.350 E(VDW )=487.973 E(ELEC)=-19207.145 | | E(HARM)=6.837 E(CDIH)=0.259 E(NOE )=0.060 E(SANI)=9.711 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16037.167 grad(E)=2.253 E(BOND)=377.288 E(ANGL)=307.314 | | E(DIHE)=844.557 E(IMPR)=1143.323 E(VDW )=487.365 E(ELEC)=-19214.435 | | E(HARM)=7.384 E(CDIH)=0.269 E(NOE )=0.057 E(SANI)=9.710 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-16066.851 grad(E)=2.063 E(BOND)=378.376 E(ANGL)=318.435 | | E(DIHE)=843.102 E(IMPR)=1148.056 E(VDW )=487.993 E(ELEC)=-19264.295 | | E(HARM)=11.561 E(CDIH)=0.164 E(NOE )=0.050 E(SANI)=9.708 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-16068.281 grad(E)=2.553 E(BOND)=383.586 E(ANGL)=322.695 | | E(DIHE)=842.716 E(IMPR)=1149.420 E(VDW )=488.381 E(ELEC)=-19277.916 | | E(HARM)=12.930 E(CDIH)=0.147 E(NOE )=0.048 E(SANI)=9.712 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-16105.934 grad(E)=2.302 E(BOND)=387.402 E(ANGL)=337.843 | | E(DIHE)=840.309 E(IMPR)=1153.180 E(VDW )=490.514 E(ELEC)=-19345.741 | | E(HARM)=20.650 E(CDIH)=0.081 E(NOE )=0.063 E(SANI)=9.766 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-16107.634 grad(E)=2.830 E(BOND)=393.897 E(ANGL)=343.658 | | E(DIHE)=839.706 E(IMPR)=1154.301 E(VDW )=491.388 E(ELEC)=-19363.613 | | E(HARM)=23.088 E(CDIH)=0.088 E(NOE )=0.071 E(SANI)=9.783 | ------------------------------------------------------------------------------- NBONDS: found 597884 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-16147.730 grad(E)=2.662 E(BOND)=395.214 E(ANGL)=361.848 | | E(DIHE)=836.038 E(IMPR)=1156.646 E(VDW )=496.090 E(ELEC)=-19440.934 | | E(HARM)=37.149 E(CDIH)=0.130 E(NOE )=0.171 E(SANI)=9.920 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-16147.744 grad(E)=2.710 E(BOND)=395.718 E(ANGL)=362.359 | | E(DIHE)=835.973 E(IMPR)=1156.699 E(VDW )=496.207 E(ELEC)=-19442.380 | | E(HARM)=37.452 E(CDIH)=0.133 E(NOE )=0.174 E(SANI)=9.923 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-16178.535 grad(E)=3.112 E(BOND)=397.925 E(ANGL)=375.847 | | E(DIHE)=833.994 E(IMPR)=1156.236 E(VDW )=502.686 E(ELEC)=-19509.328 | | E(HARM)=53.701 E(CDIH)=0.087 E(NOE )=0.307 E(SANI)=10.011 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-16179.361 grad(E)=2.657 E(BOND)=394.208 E(ANGL)=372.658 | | E(DIHE)=834.257 E(IMPR)=1156.277 E(VDW )=501.636 E(ELEC)=-19499.963 | | E(HARM)=51.214 E(CDIH)=0.083 E(NOE )=0.284 E(SANI)=9.985 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-16207.365 grad(E)=3.277 E(BOND)=401.115 E(ANGL)=383.588 | | E(DIHE)=832.333 E(IMPR)=1152.761 E(VDW )=507.537 E(ELEC)=-19561.885 | | E(HARM)=66.594 E(CDIH)=0.106 E(NOE )=0.349 E(SANI)=10.136 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-16207.517 grad(E)=3.051 E(BOND)=399.474 E(ANGL)=382.082 | | E(DIHE)=832.460 E(IMPR)=1152.995 E(VDW )=507.082 E(ELEC)=-19557.624 | | E(HARM)=65.457 E(CDIH)=0.103 E(NOE )=0.343 E(SANI)=10.110 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0003 ----------------------- | Etotal =-16246.229 grad(E)=2.495 E(BOND)=401.390 E(ANGL)=382.913 | | E(DIHE)=830.263 E(IMPR)=1147.987 E(VDW )=514.189 E(ELEC)=-19614.970 | | E(HARM)=81.389 E(CDIH)=0.160 E(NOE )=0.382 E(SANI)=10.067 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16252.511 grad(E)=3.510 E(BOND)=412.866 E(ANGL)=388.033 | | E(DIHE)=829.017 E(IMPR)=1145.188 E(VDW )=519.161 E(ELEC)=-19649.604 | | E(HARM)=92.017 E(CDIH)=0.264 E(NOE )=0.423 E(SANI)=10.124 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-16308.320 grad(E)=2.720 E(BOND)=404.504 E(ANGL)=384.609 | | E(DIHE)=826.144 E(IMPR)=1138.353 E(VDW )=536.310 E(ELEC)=-19732.309 | | E(HARM)=123.182 E(CDIH)=0.360 E(NOE )=0.318 E(SANI)=10.211 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-16311.734 grad(E)=3.369 E(BOND)=410.780 E(ANGL)=386.664 | | E(DIHE)=825.298 E(IMPR)=1136.440 E(VDW )=542.662 E(ELEC)=-19758.900 | | E(HARM)=134.287 E(CDIH)=0.470 E(NOE )=0.300 E(SANI)=10.263 | ------------------------------------------------------------------------------- NBONDS: found 598234 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-16364.324 grad(E)=3.098 E(BOND)=398.289 E(ANGL)=389.573 | | E(DIHE)=822.332 E(IMPR)=1131.764 E(VDW )=567.107 E(ELEC)=-19864.006 | | E(HARM)=179.325 E(CDIH)=0.709 E(NOE )=0.141 E(SANI)=10.444 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-16364.367 grad(E)=3.013 E(BOND)=397.580 E(ANGL)=389.221 | | E(DIHE)=822.409 E(IMPR)=1131.878 E(VDW )=566.361 E(ELEC)=-19861.056 | | E(HARM)=177.962 E(CDIH)=0.700 E(NOE )=0.141 E(SANI)=10.437 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-16400.661 grad(E)=3.101 E(BOND)=399.837 E(ANGL)=393.312 | | E(DIHE)=819.162 E(IMPR)=1130.109 E(VDW )=582.381 E(ELEC)=-19952.684 | | E(HARM)=216.087 E(CDIH)=0.320 E(NOE )=0.148 E(SANI)=10.667 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-16401.380 grad(E)=2.703 E(BOND)=395.997 E(ANGL)=391.643 | | E(DIHE)=819.547 E(IMPR)=1130.298 E(VDW )=580.254 E(ELEC)=-19941.401 | | E(HARM)=211.161 E(CDIH)=0.353 E(NOE )=0.145 E(SANI)=10.624 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-16427.479 grad(E)=2.783 E(BOND)=405.103 E(ANGL)=385.686 | | E(DIHE)=816.924 E(IMPR)=1132.059 E(VDW )=585.729 E(ELEC)=-20002.902 | | E(HARM)=238.866 E(CDIH)=0.094 E(NOE )=0.178 E(SANI)=10.785 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-16427.707 grad(E)=2.549 E(BOND)=402.813 E(ANGL)=385.450 | | E(DIHE)=817.142 E(IMPR)=1131.888 E(VDW )=585.190 E(ELEC)=-19997.644 | | E(HARM)=236.414 E(CDIH)=0.106 E(NOE )=0.174 E(SANI)=10.759 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-16451.709 grad(E)=2.464 E(BOND)=410.170 E(ANGL)=372.189 | | E(DIHE)=815.720 E(IMPR)=1135.906 E(VDW )=587.035 E(ELEC)=-20041.775 | | E(HARM)=257.746 E(CDIH)=0.073 E(NOE )=0.208 E(SANI)=11.019 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-16451.709 grad(E)=2.457 E(BOND)=410.113 E(ANGL)=372.203 | | E(DIHE)=815.724 E(IMPR)=1135.895 E(VDW )=587.029 E(ELEC)=-20041.659 | | E(HARM)=257.688 E(CDIH)=0.073 E(NOE )=0.208 E(SANI)=11.018 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-16477.535 grad(E)=1.956 E(BOND)=412.935 E(ANGL)=359.937 | | E(DIHE)=813.793 E(IMPR)=1142.057 E(VDW )=588.566 E(ELEC)=-20084.407 | | E(HARM)=278.038 E(CDIH)=0.110 E(NOE )=0.238 E(SANI)=11.199 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-16478.837 grad(E)=2.360 E(BOND)=417.620 E(ANGL)=357.945 | | E(DIHE)=813.277 E(IMPR)=1143.907 E(VDW )=589.239 E(ELEC)=-20096.464 | | E(HARM)=283.998 E(CDIH)=0.128 E(NOE )=0.250 E(SANI)=11.263 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-16508.437 grad(E)=2.189 E(BOND)=405.062 E(ANGL)=345.498 | | E(DIHE)=810.533 E(IMPR)=1153.411 E(VDW )=593.600 E(ELEC)=-20137.112 | | E(HARM)=308.531 E(CDIH)=0.192 E(NOE )=0.261 E(SANI)=11.586 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-16509.153 grad(E)=2.529 E(BOND)=405.933 E(ANGL)=344.249 | | E(DIHE)=810.064 E(IMPR)=1155.207 E(VDW )=594.587 E(ELEC)=-20144.541 | | E(HARM)=313.199 E(CDIH)=0.229 E(NOE )=0.267 E(SANI)=11.653 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-16530.073 grad(E)=2.555 E(BOND)=389.540 E(ANGL)=331.409 | | E(DIHE)=807.970 E(IMPR)=1167.313 E(VDW )=602.984 E(ELEC)=-20185.924 | | E(HARM)=343.729 E(CDIH)=0.403 E(NOE )=0.379 E(SANI)=12.123 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-16532.307 grad(E)=1.911 E(BOND)=388.413 E(ANGL)=332.868 | | E(DIHE)=808.434 E(IMPR)=1164.397 E(VDW )=600.768 E(ELEC)=-20176.074 | | E(HARM)=336.238 E(CDIH)=0.325 E(NOE )=0.327 E(SANI)=11.996 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-16546.767 grad(E)=1.988 E(BOND)=386.464 E(ANGL)=327.616 | | E(DIHE)=807.537 E(IMPR)=1167.597 E(VDW )=602.465 E(ELEC)=-20199.022 | | E(HARM)=347.799 E(CDIH)=0.266 E(NOE )=0.393 E(SANI)=12.119 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (refy=y) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (refz=z) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> do (mass = 100) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (fbeta = 0) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5866 atoms have been selected out of 5866 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 = $kharm) (not name h* ) SELRPN: 2324 atoms have been selected out of 5866 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19667 -0.89260 -1.12427 velocity [A/ps] : 0.00041 0.01234 0.00149 ang. mom. [amu A/ps] : 20571.03959-199684.91520 -66013.77647 kin. ener. [Kcal/mol] : 0.10842 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19667 -0.89260 -1.12427 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)=-15114.224 E(kin)=1780.342 temperature=101.819 | | Etotal =-16894.566 grad(E)=2.013 E(BOND)=386.464 E(ANGL)=327.616 | | E(DIHE)=807.537 E(IMPR)=1167.597 E(VDW )=602.465 E(ELEC)=-20199.022 | | E(HARM)=0.000 E(CDIH)=0.266 E(NOE )=0.393 E(SANI)=12.119 | ------------------------------------------------------------------------------- NBONDS: found 599050 intra-atom interactions NBONDS: found 599570 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13772.434 E(kin)=1636.626 temperature=93.600 | | Etotal =-15409.060 grad(E)=15.129 E(BOND)=765.795 E(ANGL)=695.866 | | E(DIHE)=794.643 E(IMPR)=1180.732 E(VDW )=556.721 E(ELEC)=-19992.673 | | E(HARM)=572.436 E(CDIH)=0.287 E(NOE )=1.914 E(SANI)=15.219 | ------------------------------------------------------------------------------- NBONDS: found 600226 intra-atom interactions NBONDS: found 599888 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-13811.681 E(kin)=1795.713 temperature=102.698 | | Etotal =-15607.395 grad(E)=15.085 E(BOND)=825.628 E(ANGL)=699.497 | | E(DIHE)=779.292 E(IMPR)=1172.027 E(VDW )=675.688 E(ELEC)=-20292.751 | | E(HARM)=514.752 E(CDIH)=0.673 E(NOE )=1.658 E(SANI)=16.141 | ------------------------------------------------------------------------------- NBONDS: found 599375 intra-atom interactions NBONDS: found 599321 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-13886.244 E(kin)=1911.208 temperature=109.304 | | Etotal =-15797.452 grad(E)=12.301 E(BOND)=712.344 E(ANGL)=595.806 | | E(DIHE)=785.747 E(IMPR)=1162.105 E(VDW )=586.040 E(ELEC)=-20161.249 | | E(HARM)=504.116 E(CDIH)=0.479 E(NOE )=3.198 E(SANI)=13.962 | ------------------------------------------------------------------------------- NBONDS: found 599426 intra-atom interactions NBONDS: found 599671 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-13874.491 E(kin)=1733.769 temperature=99.156 | | Etotal =-15608.261 grad(E)=14.317 E(BOND)=780.485 E(ANGL)=665.484 | | E(DIHE)=790.914 E(IMPR)=1173.069 E(VDW )=641.006 E(ELEC)=-20199.525 | | E(HARM)=523.476 E(CDIH)=0.501 E(NOE )=3.074 E(SANI)=13.257 | ------------------------------------------------------------------------------- NBONDS: found 599983 intra-atom interactions NBONDS: found 600084 intra-atom interactions NBONDS: found 599665 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-13896.284 E(kin)=1731.073 temperature=99.002 | | Etotal =-15627.357 grad(E)=14.433 E(BOND)=759.879 E(ANGL)=661.716 | | E(DIHE)=785.394 E(IMPR)=1174.180 E(VDW )=610.777 E(ELEC)=-20152.866 | | E(HARM)=517.952 E(CDIH)=0.240 E(NOE )=0.828 E(SANI)=14.543 | ------------------------------------------------------------------------------- NBONDS: found 599414 intra-atom interactions NBONDS: found 599387 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-13924.655 E(kin)=1802.870 temperature=103.108 | | Etotal =-15727.525 grad(E)=13.977 E(BOND)=685.648 E(ANGL)=652.604 | | E(DIHE)=788.943 E(IMPR)=1175.158 E(VDW )=609.433 E(ELEC)=-20176.825 | | E(HARM)=521.734 E(CDIH)=0.810 E(NOE )=0.773 E(SANI)=14.198 | ------------------------------------------------------------------------------- NBONDS: found 599524 intra-atom interactions NBONDS: found 599915 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-13903.824 E(kin)=1781.313 temperature=101.875 | | Etotal =-15685.137 grad(E)=13.834 E(BOND)=726.118 E(ANGL)=653.032 | | E(DIHE)=794.984 E(IMPR)=1165.207 E(VDW )=605.405 E(ELEC)=-20188.719 | | E(HARM)=541.885 E(CDIH)=0.463 E(NOE )=1.388 E(SANI)=15.101 | ------------------------------------------------------------------------------- NBONDS: found 599931 intra-atom interactions NBONDS: found 599603 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-13934.984 E(kin)=1717.184 temperature=98.207 | | Etotal =-15652.168 grad(E)=14.103 E(BOND)=764.128 E(ANGL)=672.556 | | E(DIHE)=799.856 E(IMPR)=1159.383 E(VDW )=578.026 E(ELEC)=-20190.999 | | E(HARM)=548.105 E(CDIH)=0.521 E(NOE )=1.884 E(SANI)=14.373 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19400 -0.88770 -1.12369 velocity [A/ps] : -0.01939 -0.00593 -0.00321 ang. mom. [amu A/ps] :-150297.68202 -44692.67691 38948.71316 kin. ener. [Kcal/mol] : 0.29558 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 $CRITICAL set to 0.982073 (real) CNSsolve> if ($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: 5866 atoms have been selected out of 5866 CNSsolve> do (refy=y) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (refz=z) (all) SELRPN: 5866 atoms have been selected out of 5866 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 = $kharm) (not name h* ) SELRPN: 2324 atoms have been selected out of 5866 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19400 -0.88770 -1.12369 velocity [A/ps] : -0.00190 -0.00516 -0.01894 ang. mom. [amu A/ps] : -50754.02215 75903.26626 53665.96974 kin. ener. [Kcal/mol] : 0.27263 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19400 -0.88770 -1.12369 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)=-12731.454 E(kin)=3468.818 temperature=198.385 | | Etotal =-16200.273 grad(E)=13.812 E(BOND)=764.128 E(ANGL)=672.556 | | E(DIHE)=799.856 E(IMPR)=1159.383 E(VDW )=578.026 E(ELEC)=-20190.999 | | E(HARM)=0.000 E(CDIH)=0.521 E(NOE )=1.884 E(SANI)=14.373 | ------------------------------------------------------------------------------- NBONDS: found 599650 intra-atom interactions NBONDS: found 600296 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10659.089 E(kin)=3313.648 temperature=189.511 | | Etotal =-13972.737 grad(E)=22.956 E(BOND)=1267.244 E(ANGL)=1148.158 | | E(DIHE)=791.611 E(IMPR)=1178.499 E(VDW )=563.696 E(ELEC)=-20002.702 | | E(HARM)=1059.732 E(CDIH)=1.798 E(NOE )=1.587 E(SANI)=17.638 | ------------------------------------------------------------------------------- NBONDS: found 600537 intra-atom interactions NBONDS: found 600319 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-10540.684 E(kin)=3552.198 temperature=203.153 | | Etotal =-14092.882 grad(E)=22.658 E(BOND)=1367.046 E(ANGL)=1109.859 | | E(DIHE)=779.970 E(IMPR)=1174.352 E(VDW )=674.261 E(ELEC)=-20110.244 | | E(HARM)=893.937 E(CDIH)=0.073 E(NOE )=3.109 E(SANI)=14.756 | ------------------------------------------------------------------------------- NBONDS: found 599926 intra-atom interactions NBONDS: found 599600 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-10591.074 E(kin)=3659.015 temperature=209.262 | | Etotal =-14250.089 grad(E)=21.154 E(BOND)=1243.525 E(ANGL)=982.458 | | E(DIHE)=792.869 E(IMPR)=1176.212 E(VDW )=635.465 E(ELEC)=-19983.563 | | E(HARM)=882.808 E(CDIH)=0.538 E(NOE )=4.211 E(SANI)=15.389 | ------------------------------------------------------------------------------- NBONDS: found 599652 intra-atom interactions NBONDS: found 600008 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-10516.717 E(kin)=3492.280 temperature=199.727 | | Etotal =-14008.997 grad(E)=22.650 E(BOND)=1323.657 E(ANGL)=1087.311 | | E(DIHE)=809.078 E(IMPR)=1185.076 E(VDW )=635.780 E(ELEC)=-19990.356 | | E(HARM)=916.671 E(CDIH)=0.670 E(NOE )=6.668 E(SANI)=16.447 | ------------------------------------------------------------------------------- NBONDS: found 599908 intra-atom interactions NBONDS: found 599999 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-10561.996 E(kin)=3496.662 temperature=199.977 | | Etotal =-14058.658 grad(E)=22.215 E(BOND)=1328.064 E(ANGL)=1075.993 | | E(DIHE)=798.908 E(IMPR)=1188.272 E(VDW )=648.458 E(ELEC)=-20021.374 | | E(HARM)=904.346 E(CDIH)=1.487 E(NOE )=2.983 E(SANI)=14.205 | ------------------------------------------------------------------------------- NBONDS: found 599796 intra-atom interactions NBONDS: found 599721 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-10579.585 E(kin)=3557.802 temperature=203.474 | | Etotal =-14137.388 grad(E)=22.357 E(BOND)=1251.177 E(ANGL)=1072.337 | | E(DIHE)=788.788 E(IMPR)=1187.953 E(VDW )=622.407 E(ELEC)=-20050.208 | | E(HARM)=970.262 E(CDIH)=1.057 E(NOE )=2.262 E(SANI)=16.578 | ------------------------------------------------------------------------------- NBONDS: found 599899 intra-atom interactions NBONDS: found 599815 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-10573.261 E(kin)=3507.372 temperature=200.590 | | Etotal =-14080.634 grad(E)=22.061 E(BOND)=1261.611 E(ANGL)=1055.661 | | E(DIHE)=792.804 E(IMPR)=1191.171 E(VDW )=675.060 E(ELEC)=-20042.777 | | E(HARM)=965.111 E(CDIH)=2.836 E(NOE )=1.375 E(SANI)=16.513 | ------------------------------------------------------------------------------- NBONDS: found 600182 intra-atom interactions NBONDS: found 600174 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-10607.653 E(kin)=3619.327 temperature=206.993 | | Etotal =-14226.980 grad(E)=21.426 E(BOND)=1251.701 E(ANGL)=972.508 | | E(DIHE)=809.017 E(IMPR)=1193.409 E(VDW )=665.050 E(ELEC)=-20002.746 | | E(HARM)=861.996 E(CDIH)=2.062 E(NOE )=3.800 E(SANI)=16.224 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19180 -0.89117 -1.12008 velocity [A/ps] : -0.01471 0.01255 0.00725 ang. mom. [amu A/ps] : 113762.06382 207955.27740 -41311.86584 kin. ener. [Kcal/mol] : 0.29898 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 $CRITICAL set to 1.03496 (real) CNSsolve> if ($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: 5866 atoms have been selected out of 5866 CNSsolve> do (refy=y) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (refz=z) (all) SELRPN: 5866 atoms have been selected out of 5866 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 = $kharm) (not name h* ) SELRPN: 2324 atoms have been selected out of 5866 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19180 -0.89117 -1.12008 velocity [A/ps] : -0.00769 -0.01043 0.03403 ang. mom. [amu A/ps] :-165638.94723 195084.47400 296215.56152 kin. ener. [Kcal/mol] : 0.92956 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19180 -0.89117 -1.12008 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)=-9765.999 E(kin)=5322.977 temperature=304.426 | | Etotal =-15088.976 grad(E)=20.998 E(BOND)=1251.701 E(ANGL)=972.508 | | E(DIHE)=809.017 E(IMPR)=1193.409 E(VDW )=665.050 E(ELEC)=-20002.746 | | E(HARM)=0.000 E(CDIH)=2.062 E(NOE )=3.800 E(SANI)=16.224 | ------------------------------------------------------------------------------- NBONDS: found 600022 intra-atom interactions NBONDS: found 600560 intra-atom interactions NBONDS: found 600824 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7235.464 E(kin)=5037.952 temperature=288.125 | | Etotal =-12273.416 grad(E)=29.205 E(BOND)=1768.372 E(ANGL)=1545.060 | | E(DIHE)=809.703 E(IMPR)=1207.047 E(VDW )=564.076 E(ELEC)=-19577.336 | | E(HARM)=1388.034 E(CDIH)=2.654 E(NOE )=2.342 E(SANI)=16.633 | ------------------------------------------------------------------------------- NBONDS: found 600900 intra-atom interactions NBONDS: found 600751 intra-atom interactions NBONDS: found 600565 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-7018.420 E(kin)=5420.224 temperature=309.988 | | Etotal =-12438.644 grad(E)=27.872 E(BOND)=1868.189 E(ANGL)=1476.068 | | E(DIHE)=800.598 E(IMPR)=1198.516 E(VDW )=652.347 E(ELEC)=-19778.818 | | E(HARM)=1316.515 E(CDIH)=2.661 E(NOE )=5.558 E(SANI)=19.721 | ------------------------------------------------------------------------------- NBONDS: found 600472 intra-atom interactions NBONDS: found 600446 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-7100.562 E(kin)=5360.723 temperature=306.585 | | Etotal =-12461.284 grad(E)=27.766 E(BOND)=1809.555 E(ANGL)=1423.034 | | E(DIHE)=805.300 E(IMPR)=1194.500 E(VDW )=702.975 E(ELEC)=-19698.142 | | E(HARM)=1277.597 E(CDIH)=1.435 E(NOE )=5.627 E(SANI)=16.834 | ------------------------------------------------------------------------------- NBONDS: found 600189 intra-atom interactions NBONDS: found 600273 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-7012.898 E(kin)=5281.277 temperature=302.041 | | Etotal =-12294.175 grad(E)=29.041 E(BOND)=1858.892 E(ANGL)=1530.871 | | E(DIHE)=820.141 E(IMPR)=1203.667 E(VDW )=614.810 E(ELEC)=-19584.487 | | E(HARM)=1234.572 E(CDIH)=4.128 E(NOE )=5.168 E(SANI)=18.064 | ------------------------------------------------------------------------------- NBONDS: found 600190 intra-atom interactions NBONDS: found 600327 intra-atom interactions NBONDS: found 600689 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-7120.388 E(kin)=5344.604 temperature=305.663 | | Etotal =-12464.992 grad(E)=28.043 E(BOND)=1817.735 E(ANGL)=1471.014 | | E(DIHE)=814.094 E(IMPR)=1201.704 E(VDW )=702.455 E(ELEC)=-19740.465 | | E(HARM)=1246.063 E(CDIH)=1.420 E(NOE )=4.834 E(SANI)=16.154 | ------------------------------------------------------------------------------- NBONDS: found 600621 intra-atom interactions NBONDS: found 600773 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-7039.004 E(kin)=5339.965 temperature=305.397 | | Etotal =-12378.969 grad(E)=28.375 E(BOND)=1782.327 E(ANGL)=1524.924 | | E(DIHE)=801.883 E(IMPR)=1184.165 E(VDW )=614.191 E(ELEC)=-19603.325 | | E(HARM)=1291.626 E(CDIH)=4.859 E(NOE )=4.995 E(SANI)=15.385 | ------------------------------------------------------------------------------- NBONDS: found 600573 intra-atom interactions NBONDS: found 600171 intra-atom interactions NBONDS: found 600337 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-7096.769 E(kin)=5267.856 temperature=301.274 | | Etotal =-12364.625 grad(E)=28.768 E(BOND)=1856.559 E(ANGL)=1557.703 | | E(DIHE)=799.975 E(IMPR)=1184.302 E(VDW )=682.992 E(ELEC)=-19749.027 | | E(HARM)=1281.903 E(CDIH)=1.333 E(NOE )=3.377 E(SANI)=16.257 | ------------------------------------------------------------------------------- NBONDS: found 600263 intra-atom interactions NBONDS: found 600211 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-7132.816 E(kin)=5421.357 temperature=310.052 | | Etotal =-12554.173 grad(E)=27.672 E(BOND)=1842.674 E(ANGL)=1428.987 | | E(DIHE)=808.921 E(IMPR)=1180.481 E(VDW )=654.402 E(ELEC)=-19721.007 | | E(HARM)=1228.913 E(CDIH)=1.504 E(NOE )=3.626 E(SANI)=17.327 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19198 -0.89120 -1.11932 velocity [A/ps] : 0.02153 -0.00426 0.02284 ang. mom. [amu A/ps] : 373835.50789 -53796.86546 14627.55070 kin. ener. [Kcal/mol] : 0.70339 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 $CRITICAL set to 1.03351 (real) CNSsolve> if ($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: 5866 atoms have been selected out of 5866 CNSsolve> do (refy=y) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (refz=z) (all) SELRPN: 5866 atoms have been selected out of 5866 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 = $kharm) (not name h* ) SELRPN: 2324 atoms have been selected out of 5866 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19198 -0.89120 -1.11932 velocity [A/ps] : -0.00162 -0.01755 -0.05287 ang. mom. [amu A/ps] : 335680.93549 364149.83816-296638.65754 kin. ener. [Kcal/mol] : 2.17708 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19198 -0.89120 -1.11932 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)=-6792.393 E(kin)=6990.693 temperature=399.804 | | Etotal =-13783.086 grad(E)=27.210 E(BOND)=1842.674 E(ANGL)=1428.987 | | E(DIHE)=808.921 E(IMPR)=1180.481 E(VDW )=654.402 E(ELEC)=-19721.007 | | E(HARM)=0.000 E(CDIH)=1.504 E(NOE )=3.626 E(SANI)=17.327 | ------------------------------------------------------------------------------- NBONDS: found 600299 intra-atom interactions NBONDS: found 600684 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-3709.809 E(kin)=6703.143 temperature=383.359 | | Etotal =-10412.952 grad(E)=34.811 E(BOND)=2306.360 E(ANGL)=2058.604 | | E(DIHE)=811.740 E(IMPR)=1213.131 E(VDW )=598.101 E(ELEC)=-19257.747 | | E(HARM)=1832.078 E(CDIH)=2.387 E(NOE )=3.674 E(SANI)=18.721 | ------------------------------------------------------------------------------- NBONDS: found 601166 intra-atom interactions NBONDS: found 601483 intra-atom interactions NBONDS: found 601716 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-3526.606 E(kin)=7177.734 temperature=410.501 | | Etotal =-10704.341 grad(E)=33.343 E(BOND)=2487.657 E(ANGL)=1924.090 | | E(DIHE)=799.833 E(IMPR)=1235.692 E(VDW )=706.309 E(ELEC)=-19471.598 | | E(HARM)=1586.729 E(CDIH)=2.038 E(NOE )=3.703 E(SANI)=21.205 | ------------------------------------------------------------------------------- NBONDS: found 601707 intra-atom interactions NBONDS: found 601419 intra-atom interactions NBONDS: found 601062 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-3541.303 E(kin)=7011.148 temperature=400.974 | | Etotal =-10552.451 grad(E)=33.722 E(BOND)=2460.822 E(ANGL)=1924.337 | | E(DIHE)=823.172 E(IMPR)=1224.390 E(VDW )=642.905 E(ELEC)=-19238.044 | | E(HARM)=1578.035 E(CDIH)=3.109 E(NOE )=7.791 E(SANI)=21.033 | ------------------------------------------------------------------------------- NBONDS: found 600894 intra-atom interactions NBONDS: found 600985 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-3493.117 E(kin)=7089.699 temperature=405.466 | | Etotal =-10582.816 grad(E)=33.878 E(BOND)=2408.082 E(ANGL)=1998.948 | | E(DIHE)=822.557 E(IMPR)=1211.689 E(VDW )=642.176 E(ELEC)=-19292.771 | | E(HARM)=1603.603 E(CDIH)=1.878 E(NOE )=3.806 E(SANI)=17.215 | ------------------------------------------------------------------------------- NBONDS: found 601064 intra-atom interactions NBONDS: found 601280 intra-atom interactions NBONDS: found 601291 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-3529.025 E(kin)=7027.950 temperature=401.935 | | Etotal =-10556.975 grad(E)=33.902 E(BOND)=2439.131 E(ANGL)=1949.792 | | E(DIHE)=815.349 E(IMPR)=1201.489 E(VDW )=729.081 E(ELEC)=-19386.922 | | E(HARM)=1671.736 E(CDIH)=1.074 E(NOE )=4.845 E(SANI)=17.451 | ------------------------------------------------------------------------------- NBONDS: found 601289 intra-atom interactions NBONDS: found 601055 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-3587.764 E(kin)=7041.292 temperature=402.698 | | Etotal =-10629.056 grad(E)=33.498 E(BOND)=2411.849 E(ANGL)=1933.324 | | E(DIHE)=809.833 E(IMPR)=1217.852 E(VDW )=671.861 E(ELEC)=-19336.107 | | E(HARM)=1627.707 E(CDIH)=6.169 E(NOE )=4.751 E(SANI)=23.704 | ------------------------------------------------------------------------------- NBONDS: found 600798 intra-atom interactions NBONDS: found 600827 intra-atom interactions NBONDS: found 600926 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-3616.426 E(kin)=7058.792 temperature=403.699 | | Etotal =-10675.217 grad(E)=33.906 E(BOND)=2439.776 E(ANGL)=1951.419 | | E(DIHE)=801.444 E(IMPR)=1216.760 E(VDW )=626.646 E(ELEC)=-19336.302 | | E(HARM)=1601.017 E(CDIH)=5.093 E(NOE )=2.574 E(SANI)=16.355 | ------------------------------------------------------------------------------- NBONDS: found 601173 intra-atom interactions NBONDS: found 601165 intra-atom interactions NBONDS: found 601382 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-3628.462 E(kin)=7087.856 temperature=405.361 | | Etotal =-10716.318 grad(E)=33.421 E(BOND)=2448.871 E(ANGL)=1933.616 | | E(DIHE)=812.000 E(IMPR)=1220.536 E(VDW )=691.000 E(ELEC)=-19471.349 | | E(HARM)=1624.583 E(CDIH)=1.822 E(NOE )=5.542 E(SANI)=17.060 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19081 -0.89194 -1.12124 velocity [A/ps] : -0.02062 -0.00202 -0.02676 ang. mom. [amu A/ps] :-305150.71099 80676.47812-758005.06621 kin. ener. [Kcal/mol] : 0.80272 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 $CRITICAL set to 1.01340 (real) CNSsolve> if ($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: 5866 atoms have been selected out of 5866 CNSsolve> do (refy=y) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (refz=z) (all) SELRPN: 5866 atoms have been selected out of 5866 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 = $kharm) (not name h* ) SELRPN: 2324 atoms have been selected out of 5866 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19081 -0.89194 -1.12124 velocity [A/ps] : 0.02242 -0.00325 -0.00001 ang. mom. [amu A/ps] :-372790.89164-454392.93068 350183.00061 kin. ener. [Kcal/mol] : 0.35990 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19081 -0.89194 -1.12124 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)=-3490.265 E(kin)=8850.636 temperature=506.176 | | Etotal =-12340.901 grad(E)=32.912 E(BOND)=2448.871 E(ANGL)=1933.616 | | E(DIHE)=812.000 E(IMPR)=1220.536 E(VDW )=691.000 E(ELEC)=-19471.349 | | E(HARM)=0.000 E(CDIH)=1.822 E(NOE )=5.542 E(SANI)=17.060 | ------------------------------------------------------------------------------- NBONDS: found 601522 intra-atom interactions NBONDS: found 601800 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-188.109 E(kin)=8509.719 temperature=486.679 | | Etotal =-8697.827 grad(E)=39.198 E(BOND)=2895.468 E(ANGL)=2514.044 | | E(DIHE)=822.544 E(IMPR)=1238.689 E(VDW )=564.892 E(ELEC)=-18928.901 | | E(HARM)=2164.686 E(CDIH)=2.745 E(NOE )=6.471 E(SANI)=21.534 | ------------------------------------------------------------------------------- NBONDS: found 602044 intra-atom interactions NBONDS: found 602234 intra-atom interactions NBONDS: found 602158 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-37.164 E(kin)=8932.044 temperature=510.832 | | Etotal =-8969.208 grad(E)=37.644 E(BOND)=3139.951 E(ANGL)=2300.211 | | E(DIHE)=820.537 E(IMPR)=1224.636 E(VDW )=719.438 E(ELEC)=-19123.433 | | E(HARM)=1918.460 E(CDIH)=3.998 E(NOE )=4.931 E(SANI)=22.062 | ------------------------------------------------------------------------------- NBONDS: found 602200 intra-atom interactions NBONDS: found 602286 intra-atom interactions NBONDS: found 602128 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-106.882 E(kin)=8777.211 temperature=501.977 | | Etotal =-8884.093 grad(E)=38.433 E(BOND)=3036.102 E(ANGL)=2389.196 | | E(DIHE)=826.339 E(IMPR)=1225.460 E(VDW )=729.404 E(ELEC)=-18977.638 | | E(HARM)=1850.212 E(CDIH)=6.977 E(NOE )=9.408 E(SANI)=20.447 | ------------------------------------------------------------------------------- NBONDS: found 601839 intra-atom interactions NBONDS: found 601992 intra-atom interactions NBONDS: found 601886 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-27.679 E(kin)=8796.223 temperature=503.064 | | Etotal =-8823.902 grad(E)=39.357 E(BOND)=3070.911 E(ANGL)=2438.523 | | E(DIHE)=833.155 E(IMPR)=1222.697 E(VDW )=692.985 E(ELEC)=-18961.856 | | E(HARM)=1855.627 E(CDIH)=1.071 E(NOE )=3.490 E(SANI)=19.495 | ------------------------------------------------------------------------------- NBONDS: found 601673 intra-atom interactions NBONDS: found 601691 intra-atom interactions NBONDS: found 601824 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-37.999 E(kin)=8728.270 temperature=499.178 | | Etotal =-8766.269 grad(E)=39.210 E(BOND)=3122.378 E(ANGL)=2454.483 | | E(DIHE)=810.905 E(IMPR)=1220.700 E(VDW )=736.464 E(ELEC)=-19066.375 | | E(HARM)=1926.704 E(CDIH)=2.448 E(NOE )=5.906 E(SANI)=20.117 | ------------------------------------------------------------------------------- NBONDS: found 601955 intra-atom interactions NBONDS: found 602029 intra-atom interactions NBONDS: found 602112 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-218.243 E(kin)=8815.938 temperature=504.192 | | Etotal =-9034.181 grad(E)=37.928 E(BOND)=2969.235 E(ANGL)=2319.586 | | E(DIHE)=811.351 E(IMPR)=1238.984 E(VDW )=684.549 E(ELEC)=-19017.551 | | E(HARM)=1930.467 E(CDIH)=1.303 E(NOE )=5.788 E(SANI)=22.106 | ------------------------------------------------------------------------------- NBONDS: found 601686 intra-atom interactions NBONDS: found 601405 intra-atom interactions NBONDS: found 600990 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-91.741 E(kin)=8803.804 temperature=503.498 | | Etotal =-8895.546 grad(E)=39.032 E(BOND)=2984.569 E(ANGL)=2408.725 | | E(DIHE)=825.022 E(IMPR)=1220.863 E(VDW )=720.702 E(ELEC)=-19004.103 | | E(HARM)=1910.933 E(CDIH)=6.243 E(NOE )=7.587 E(SANI)=23.915 | ------------------------------------------------------------------------------- NBONDS: found 601337 intra-atom interactions NBONDS: found 601559 intra-atom interactions NBONDS: found 601777 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-131.641 E(kin)=8813.547 temperature=504.055 | | Etotal =-8945.188 grad(E)=38.705 E(BOND)=3181.322 E(ANGL)=2354.442 | | E(DIHE)=834.625 E(IMPR)=1226.621 E(VDW )=726.701 E(ELEC)=-19179.116 | | E(HARM)=1882.377 E(CDIH)=2.918 E(NOE )=3.580 E(SANI)=21.342 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : -0.02949 -0.03475 -0.04531 ang. mom. [amu A/ps] : 274640.17522-328558.73585 45048.41298 kin. ener. [Kcal/mol] : 2.89506 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 $CRITICAL set to 1.00811 (real) CNSsolve> if ($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: 5866 atoms have been selected out of 5866 CNSsolve> do (refy=y) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (refz=z) (all) SELRPN: 5866 atoms have been selected out of 5866 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: $timestepheat CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* ------------------------ refinement at high T: --------------------------- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 IGROup> end CNSsolve> do (harm = 0) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$hotcycle timest=$timestephot {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : 0.04524 -0.00405 -0.03890 ang. mom. [amu A/ps] :-224540.90953-136264.04195 152619.37470 kin. ener. [Kcal/mol] : 2.50724 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 10636 exclusions and 5857 interactions(1-4) NBONDS: found 601751 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-1365.570 E(kin)=8627.370 temperature=493.407 | | Etotal =-9992.940 grad(E)=38.250 E(BOND)=3181.322 E(ANGL)=2354.442 | | E(DIHE)=1669.249 E(IMPR)=1226.621 E(VDW )=726.701 E(ELEC)=-19179.116 | | E(HARM)=0.000 E(CDIH)=2.918 E(NOE )=3.580 E(SANI)=21.342 | ------------------------------------------------------------------------------- NBONDS: found 601847 intra-atom interactions NBONDS: found 602029 intra-atom interactions NBONDS: found 602472 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1052.892 E(kin)=8820.392 temperature=504.446 | | Etotal =-9873.283 grad(E)=38.494 E(BOND)=2972.721 E(ANGL)=2435.083 | | E(DIHE)=1602.174 E(IMPR)=1259.989 E(VDW )=660.349 E(ELEC)=-18837.312 | | E(HARM)=0.000 E(CDIH)=5.919 E(NOE )=8.283 E(SANI)=19.510 | ------------------------------------------------------------------------------- NBONDS: found 602984 intra-atom interactions NBONDS: found 603531 intra-atom interactions NBONDS: found 604322 intra-atom interactions NBONDS: found 605020 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-1453.464 E(kin)=8771.613 temperature=501.657 | | Etotal =-10225.076 grad(E)=36.241 E(BOND)=3012.683 E(ANGL)=2294.200 | | E(DIHE)=1539.903 E(IMPR)=1245.881 E(VDW )=402.556 E(ELEC)=-18759.329 | | E(HARM)=0.000 E(CDIH)=9.518 E(NOE )=9.567 E(SANI)=19.945 | ------------------------------------------------------------------------------- NBONDS: found 606076 intra-atom interactions NBONDS: found 607233 intra-atom interactions NBONDS: found 608620 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-1619.062 E(kin)=8598.354 temperature=491.748 | | Etotal =-10217.416 grad(E)=37.945 E(BOND)=2956.746 E(ANGL)=2500.745 | | E(DIHE)=1529.013 E(IMPR)=1236.692 E(VDW )=348.241 E(ELEC)=-18843.829 | | E(HARM)=0.000 E(CDIH)=8.579 E(NOE )=25.123 E(SANI)=21.275 | ------------------------------------------------------------------------------- NBONDS: found 610357 intra-atom interactions NBONDS: found 612130 intra-atom interactions NBONDS: found 613889 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-1941.303 E(kin)=8818.862 temperature=504.359 | | Etotal =-10760.165 grad(E)=37.200 E(BOND)=2844.791 E(ANGL)=2423.598 | | E(DIHE)=1532.968 E(IMPR)=1238.593 E(VDW )=476.647 E(ELEC)=-19318.821 | | E(HARM)=0.000 E(CDIH)=3.789 E(NOE )=16.948 E(SANI)=21.323 | ------------------------------------------------------------------------------- NBONDS: found 615537 intra-atom interactions NBONDS: found 617091 intra-atom interactions NBONDS: found 618777 intra-atom interactions NBONDS: found 621038 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-2260.096 E(kin)=8838.913 temperature=505.506 | | Etotal =-11099.010 grad(E)=36.328 E(BOND)=2927.113 E(ANGL)=2252.884 | | E(DIHE)=1531.150 E(IMPR)=1255.063 E(VDW )=647.563 E(ELEC)=-19763.575 | | E(HARM)=0.000 E(CDIH)=3.098 E(NOE )=27.265 E(SANI)=20.428 | ------------------------------------------------------------------------------- NBONDS: found 622934 intra-atom interactions NBONDS: found 624912 intra-atom interactions NBONDS: found 627043 intra-atom interactions NBONDS: found 629354 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-2502.402 E(kin)=8706.380 temperature=497.926 | | Etotal =-11208.782 grad(E)=36.543 E(BOND)=2859.210 E(ANGL)=2396.887 | | E(DIHE)=1521.616 E(IMPR)=1290.466 E(VDW )=723.195 E(ELEC)=-20058.175 | | E(HARM)=0.000 E(CDIH)=4.603 E(NOE )=28.609 E(SANI)=24.809 | ------------------------------------------------------------------------------- NBONDS: found 631881 intra-atom interactions NBONDS: found 634288 intra-atom interactions NBONDS: found 636470 intra-atom interactions NBONDS: found 639057 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-2748.236 E(kin)=8826.488 temperature=504.795 | | Etotal =-11574.724 grad(E)=36.267 E(BOND)=2763.992 E(ANGL)=2346.318 | | E(DIHE)=1507.656 E(IMPR)=1274.361 E(VDW )=600.157 E(ELEC)=-20107.627 | | E(HARM)=0.000 E(CDIH)=3.837 E(NOE )=15.486 E(SANI)=21.098 | ------------------------------------------------------------------------------- NBONDS: found 641422 intra-atom interactions NBONDS: found 643910 intra-atom interactions NBONDS: found 646662 intra-atom interactions -------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=-2869.820 E(kin)=8767.633 temperature=501.429 | | Etotal =-11637.454 grad(E)=35.395 E(BOND)=2813.078 E(ANGL)=2318.363 | | E(DIHE)=1498.688 E(IMPR)=1270.753 E(VDW )=617.161 E(ELEC)=-20201.106 | | E(HARM)=0.000 E(CDIH)=7.170 E(NOE )=16.375 E(SANI)=22.065 | ------------------------------------------------------------------------------- NBONDS: found 649479 intra-atom interactions NBONDS: found 652081 intra-atom interactions NBONDS: found 654166 intra-atom interactions -------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=-3012.990 E(kin)=8710.820 temperature=498.180 | | Etotal =-11723.810 grad(E)=35.737 E(BOND)=2706.520 E(ANGL)=2413.631 | | E(DIHE)=1471.513 E(IMPR)=1269.192 E(VDW )=468.682 E(ELEC)=-20102.176 | | E(HARM)=0.000 E(CDIH)=7.682 E(NOE )=16.422 E(SANI)=24.723 | ------------------------------------------------------------------------------- NBONDS: found 657323 intra-atom interactions NBONDS: found 659966 intra-atom interactions NBONDS: found 662631 intra-atom interactions -------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=-3183.614 E(kin)=8827.308 temperature=504.842 | | Etotal =-12010.921 grad(E)=35.430 E(BOND)=2642.545 E(ANGL)=2257.490 | | E(DIHE)=1474.343 E(IMPR)=1259.421 E(VDW )=583.875 E(ELEC)=-20285.346 | | E(HARM)=0.000 E(CDIH)=11.547 E(NOE )=26.659 E(SANI)=18.544 | ------------------------------------------------------------------------------- NBONDS: found 665872 intra-atom interactions NBONDS: found 669059 intra-atom interactions NBONDS: found 672095 intra-atom interactions -------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=-3207.860 E(kin)=8805.558 temperature=503.598 | | Etotal =-12013.418 grad(E)=35.086 E(BOND)=2701.971 E(ANGL)=2299.043 | | E(DIHE)=1479.939 E(IMPR)=1244.192 E(VDW )=585.395 E(ELEC)=-20369.967 | | E(HARM)=0.000 E(CDIH)=5.761 E(NOE )=18.608 E(SANI)=21.641 | ------------------------------------------------------------------------------- NBONDS: found 675158 intra-atom interactions NBONDS: found 678256 intra-atom interactions NBONDS: found 681020 intra-atom interactions -------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=-3312.737 E(kin)=8689.187 temperature=496.943 | | Etotal =-12001.924 grad(E)=35.800 E(BOND)=2724.196 E(ANGL)=2341.165 | | E(DIHE)=1474.204 E(IMPR)=1257.266 E(VDW )=473.908 E(ELEC)=-20315.005 | | E(HARM)=0.000 E(CDIH)=8.654 E(NOE )=10.282 E(SANI)=23.406 | ------------------------------------------------------------------------------- NBONDS: found 684073 intra-atom interactions NBONDS: found 687380 intra-atom interactions NBONDS: found 690133 intra-atom interactions -------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=-3367.389 E(kin)=8763.235 temperature=501.177 | | Etotal =-12130.624 grad(E)=34.709 E(BOND)=2679.427 E(ANGL)=2299.243 | | E(DIHE)=1464.139 E(IMPR)=1279.583 E(VDW )=515.784 E(ELEC)=-20429.749 | | E(HARM)=0.000 E(CDIH)=11.074 E(NOE )=28.883 E(SANI)=20.990 | ------------------------------------------------------------------------------- NBONDS: found 692769 intra-atom interactions NBONDS: found 695471 intra-atom interactions NBONDS: found 698077 intra-atom interactions NBONDS: found 700517 intra-atom interactions -------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=-3418.467 E(kin)=8739.155 temperature=499.800 | | Etotal =-12157.622 grad(E)=35.311 E(BOND)=2728.719 E(ANGL)=2323.800 | | E(DIHE)=1497.832 E(IMPR)=1281.909 E(VDW )=561.873 E(ELEC)=-20598.991 | | E(HARM)=0.000 E(CDIH)=7.511 E(NOE )=15.086 E(SANI)=24.640 | ------------------------------------------------------------------------------- NBONDS: found 703072 intra-atom interactions NBONDS: found 705666 intra-atom interactions NBONDS: found 708073 intra-atom interactions -------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=-3458.185 E(kin)=8736.421 temperature=499.644 | | Etotal =-12194.606 grad(E)=34.979 E(BOND)=2678.767 E(ANGL)=2311.930 | | E(DIHE)=1497.724 E(IMPR)=1266.815 E(VDW )=645.204 E(ELEC)=-20644.146 | | E(HARM)=0.000 E(CDIH)=7.746 E(NOE )=18.287 E(SANI)=23.066 | ------------------------------------------------------------------------------- NBONDS: found 710070 intra-atom interactions NBONDS: found 712171 intra-atom interactions NBONDS: found 714237 intra-atom interactions -------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=-3604.543 E(kin)=8665.672 temperature=495.598 | | Etotal =-12270.215 grad(E)=35.741 E(BOND)=2700.197 E(ANGL)=2359.706 | | E(DIHE)=1490.938 E(IMPR)=1248.612 E(VDW )=510.551 E(ELEC)=-20635.156 | | E(HARM)=0.000 E(CDIH)=6.671 E(NOE )=23.445 E(SANI)=24.820 | ------------------------------------------------------------------------------- NBONDS: found 716361 intra-atom interactions NBONDS: found 718579 intra-atom interactions NBONDS: found 720491 intra-atom interactions NBONDS: found 722380 intra-atom interactions -------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=-3642.182 E(kin)=8687.927 temperature=496.871 | | Etotal =-12330.109 grad(E)=35.128 E(BOND)=2651.815 E(ANGL)=2341.209 | | E(DIHE)=1488.701 E(IMPR)=1254.571 E(VDW )=501.069 E(ELEC)=-20613.599 | | E(HARM)=0.000 E(CDIH)=7.323 E(NOE )=16.765 E(SANI)=22.037 | ------------------------------------------------------------------------------- NBONDS: found 724188 intra-atom interactions NBONDS: found 726528 intra-atom interactions NBONDS: found 728373 intra-atom interactions -------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=-3705.325 E(kin)=8788.013 temperature=502.595 | | Etotal =-12493.338 grad(E)=34.814 E(BOND)=2682.989 E(ANGL)=2280.153 | | E(DIHE)=1471.115 E(IMPR)=1267.458 E(VDW )=445.317 E(ELEC)=-20681.841 | | E(HARM)=0.000 E(CDIH)=8.572 E(NOE )=9.620 E(SANI)=23.279 | ------------------------------------------------------------------------------- NBONDS: found 730110 intra-atom interactions NBONDS: found 731926 intra-atom interactions NBONDS: found 733771 intra-atom interactions -------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=-3829.030 E(kin)=8725.103 temperature=498.997 | | Etotal =-12554.134 grad(E)=34.688 E(BOND)=2626.308 E(ANGL)=2329.189 | | E(DIHE)=1455.446 E(IMPR)=1285.186 E(VDW )=393.768 E(ELEC)=-20694.450 | | E(HARM)=0.000 E(CDIH)=9.340 E(NOE )=22.359 E(SANI)=18.720 | ------------------------------------------------------------------------------- NBONDS: found 735169 intra-atom interactions NBONDS: found 736423 intra-atom interactions NBONDS: found 737885 intra-atom interactions -------------------- step= 1000 at 4.00000 ps ------------------------ | E(kin)+E(total)=-3770.365 E(kin)=8784.370 temperature=502.386 | | Etotal =-12554.735 grad(E)=34.436 E(BOND)=2642.980 E(ANGL)=2265.329 | | E(DIHE)=1438.988 E(IMPR)=1273.921 E(VDW )=402.279 E(ELEC)=-20631.008 | | E(HARM)=0.000 E(CDIH)=5.957 E(NOE )=23.266 E(SANI)=23.553 | ------------------------------------------------------------------------------- NBONDS: found 739026 intra-atom interactions NBONDS: found 739909 intra-atom interactions NBONDS: found 741222 intra-atom interactions NBONDS: found 742457 intra-atom interactions -------------------- step= 1050 at 4.20000 ps ------------------------ | E(kin)+E(total)=-3814.217 E(kin)=8843.809 temperature=505.786 | | Etotal =-12658.026 grad(E)=34.438 E(BOND)=2583.962 E(ANGL)=2245.847 | | E(DIHE)=1458.638 E(IMPR)=1268.951 E(VDW )=347.389 E(ELEC)=-20617.358 | | E(HARM)=0.000 E(CDIH)=4.201 E(NOE )=27.231 E(SANI)=23.113 | ------------------------------------------------------------------------------- NBONDS: found 743566 intra-atom interactions NBONDS: found 744769 intra-atom interactions NBONDS: found 745818 intra-atom interactions -------------------- step= 1100 at 4.40000 ps ------------------------ | E(kin)+E(total)=-3821.623 E(kin)=8784.737 temperature=502.407 | | Etotal =-12606.361 grad(E)=34.619 E(BOND)=2635.865 E(ANGL)=2331.698 | | E(DIHE)=1441.697 E(IMPR)=1281.191 E(VDW )=445.221 E(ELEC)=-20790.166 | | E(HARM)=0.000 E(CDIH)=10.794 E(NOE )=15.436 E(SANI)=21.905 | ------------------------------------------------------------------------------- NBONDS: found 747053 intra-atom interactions NBONDS: found 748182 intra-atom interactions NBONDS: found 748702 intra-atom interactions -------------------- step= 1150 at 4.60000 ps ------------------------ | E(kin)+E(total)=-3909.462 E(kin)=8706.556 temperature=497.936 | | Etotal =-12616.018 grad(E)=34.830 E(BOND)=2668.603 E(ANGL)=2275.315 | | E(DIHE)=1469.319 E(IMPR)=1261.405 E(VDW )=448.868 E(ELEC)=-20785.971 | | E(HARM)=0.000 E(CDIH)=6.355 E(NOE )=19.345 E(SANI)=20.744 | ------------------------------------------------------------------------------- NBONDS: found 749793 intra-atom interactions NBONDS: found 750720 intra-atom interactions NBONDS: found 751366 intra-atom interactions -------------------- step= 1200 at 4.80000 ps ------------------------ | E(kin)+E(total)=-3844.258 E(kin)=8689.155 temperature=496.941 | | Etotal =-12533.413 grad(E)=34.873 E(BOND)=2609.438 E(ANGL)=2345.764 | | E(DIHE)=1487.320 E(IMPR)=1278.504 E(VDW )=324.743 E(ELEC)=-20638.833 | | E(HARM)=0.000 E(CDIH)=8.853 E(NOE )=23.751 E(SANI)=27.048 | ------------------------------------------------------------------------------- NBONDS: found 752027 intra-atom interactions NBONDS: found 752531 intra-atom interactions NBONDS: found 753130 intra-atom interactions -------------------- step= 1250 at 5.00000 ps ------------------------ | E(kin)+E(total)=-3858.563 E(kin)=8705.381 temperature=497.869 | | Etotal =-12563.944 grad(E)=34.428 E(BOND)=2605.762 E(ANGL)=2255.262 | | E(DIHE)=1481.605 E(IMPR)=1266.262 E(VDW )=302.928 E(ELEC)=-20516.253 | | E(HARM)=0.000 E(CDIH)=5.123 E(NOE )=15.474 E(SANI)=19.892 | ------------------------------------------------------------------------------- NBONDS: found 753838 intra-atom interactions NBONDS: found 754114 intra-atom interactions NBONDS: found 754556 intra-atom interactions NBONDS: found 755408 intra-atom interactions -------------------- step= 1300 at 5.20000 ps ------------------------ | E(kin)+E(total)=-3805.084 E(kin)=8673.663 temperature=496.055 | | Etotal =-12478.747 grad(E)=34.801 E(BOND)=2649.073 E(ANGL)=2275.156 | | E(DIHE)=1466.714 E(IMPR)=1276.657 E(VDW )=214.242 E(ELEC)=-20410.869 | | E(HARM)=0.000 E(CDIH)=8.611 E(NOE )=17.342 E(SANI)=24.326 | ------------------------------------------------------------------------------- NBONDS: found 756067 intra-atom interactions NBONDS: found 756925 intra-atom interactions NBONDS: found 757465 intra-atom interactions -------------------- step= 1350 at 5.40000 ps ------------------------ | E(kin)+E(total)=-3791.237 E(kin)=8759.315 temperature=500.953 | | Etotal =-12550.551 grad(E)=34.704 E(BOND)=2628.622 E(ANGL)=2271.345 | | E(DIHE)=1463.404 E(IMPR)=1254.789 E(VDW )=250.641 E(ELEC)=-20471.003 | | E(HARM)=0.000 E(CDIH)=6.928 E(NOE )=18.964 E(SANI)=25.757 | ------------------------------------------------------------------------------- NBONDS: found 758170 intra-atom interactions NBONDS: found 758677 intra-atom interactions NBONDS: found 759219 intra-atom interactions -------------------- step= 1400 at 5.60000 ps ------------------------ | E(kin)+E(total)=-3811.912 E(kin)=8709.940 temperature=498.129 | | Etotal =-12521.852 grad(E)=34.545 E(BOND)=2646.973 E(ANGL)=2370.779 | | E(DIHE)=1463.679 E(IMPR)=1269.463 E(VDW )=315.863 E(ELEC)=-20648.123 | | E(HARM)=0.000 E(CDIH)=7.335 E(NOE )=21.875 E(SANI)=30.304 | ------------------------------------------------------------------------------- NBONDS: found 760105 intra-atom interactions NBONDS: found 760611 intra-atom interactions NBONDS: found 761167 intra-atom interactions -------------------- step= 1450 at 5.80000 ps ------------------------ | E(kin)+E(total)=-3800.781 E(kin)=8758.523 temperature=500.908 | | Etotal =-12559.305 grad(E)=34.579 E(BOND)=2638.259 E(ANGL)=2329.317 | | E(DIHE)=1434.868 E(IMPR)=1274.821 E(VDW )=339.542 E(ELEC)=-20627.983 | | E(HARM)=0.000 E(CDIH)=11.338 E(NOE )=16.783 E(SANI)=23.750 | ------------------------------------------------------------------------------- NBONDS: found 761581 intra-atom interactions NBONDS: found 761879 intra-atom interactions NBONDS: found 762112 intra-atom interactions -------------------- step= 1500 at 6.00000 ps ------------------------ | E(kin)+E(total)=-3926.762 E(kin)=8796.452 temperature=503.077 | | Etotal =-12723.215 grad(E)=34.560 E(BOND)=2619.274 E(ANGL)=2320.807 | | E(DIHE)=1438.624 E(IMPR)=1274.066 E(VDW )=333.279 E(ELEC)=-20757.889 | | E(HARM)=0.000 E(CDIH)=2.372 E(NOE )=23.693 E(SANI)=22.558 | ------------------------------------------------------------------------------- NBONDS: found 762273 intra-atom interactions NBONDS: found 762411 intra-atom interactions NBONDS: found 762928 intra-atom interactions -------------------- step= 1550 at 6.20000 ps ------------------------ | E(kin)+E(total)=-4020.157 E(kin)=8761.940 temperature=501.103 | | Etotal =-12782.097 grad(E)=34.341 E(BOND)=2618.017 E(ANGL)=2334.904 | | E(DIHE)=1438.723 E(IMPR)=1270.859 E(VDW )=306.223 E(ELEC)=-20802.706 | | E(HARM)=0.000 E(CDIH)=5.748 E(NOE )=20.916 E(SANI)=25.220 | ------------------------------------------------------------------------------- NBONDS: found 763282 intra-atom interactions NBONDS: found 763602 intra-atom interactions NBONDS: found 763724 intra-atom interactions -------------------- step= 1600 at 6.40000 ps ------------------------ | E(kin)+E(total)=-3982.078 E(kin)=8708.939 temperature=498.072 | | Etotal =-12691.018 grad(E)=34.708 E(BOND)=2623.523 E(ANGL)=2279.662 | | E(DIHE)=1454.993 E(IMPR)=1262.161 E(VDW )=200.100 E(ELEC)=-20559.301 | | E(HARM)=0.000 E(CDIH)=5.724 E(NOE )=19.975 E(SANI)=22.146 | ------------------------------------------------------------------------------- NBONDS: found 763617 intra-atom interactions NBONDS: found 763457 intra-atom interactions NBONDS: found 763615 intra-atom interactions -------------------- step= 1650 at 6.60000 ps ------------------------ | E(kin)+E(total)=-3931.381 E(kin)=8839.474 temperature=505.538 | | Etotal =-12770.855 grad(E)=34.214 E(BOND)=2551.677 E(ANGL)=2324.436 | | E(DIHE)=1486.517 E(IMPR)=1281.260 E(VDW )=159.744 E(ELEC)=-20613.934 | | E(HARM)=0.000 E(CDIH)=1.828 E(NOE )=18.551 E(SANI)=19.066 | ------------------------------------------------------------------------------- NBONDS: found 763539 intra-atom interactions NBONDS: found 763722 intra-atom interactions NBONDS: found 764069 intra-atom interactions NBONDS: found 763992 intra-atom interactions -------------------- step= 1700 at 6.80000 ps ------------------------ | E(kin)+E(total)=-3946.445 E(kin)=8719.949 temperature=498.702 | | Etotal =-12666.394 grad(E)=34.676 E(BOND)=2646.404 E(ANGL)=2329.753 | | E(DIHE)=1455.588 E(IMPR)=1258.271 E(VDW )=152.776 E(ELEC)=-20552.879 | | E(HARM)=0.000 E(CDIH)=2.515 E(NOE )=19.184 E(SANI)=21.996 | ------------------------------------------------------------------------------- NBONDS: found 764387 intra-atom interactions NBONDS: found 764648 intra-atom interactions NBONDS: found 764752 intra-atom interactions -------------------- step= 1750 at 7.00000 ps ------------------------ | E(kin)+E(total)=-3890.827 E(kin)=8706.151 temperature=497.913 | | Etotal =-12596.978 grad(E)=34.468 E(BOND)=2571.315 E(ANGL)=2367.049 | | E(DIHE)=1446.916 E(IMPR)=1264.507 E(VDW )=253.784 E(ELEC)=-20547.339 | | E(HARM)=0.000 E(CDIH)=6.075 E(NOE )=16.344 E(SANI)=24.371 | ------------------------------------------------------------------------------- NBONDS: found 764802 intra-atom interactions NBONDS: found 764832 intra-atom interactions NBONDS: found 764755 intra-atom interactions -------------------- step= 1800 at 7.20000 ps ------------------------ | E(kin)+E(total)=-3902.323 E(kin)=8759.579 temperature=500.968 | | Etotal =-12661.902 grad(E)=34.544 E(BOND)=2594.332 E(ANGL)=2416.385 | | E(DIHE)=1447.410 E(IMPR)=1276.032 E(VDW )=130.998 E(ELEC)=-20570.103 | | E(HARM)=0.000 E(CDIH)=6.353 E(NOE )=15.860 E(SANI)=20.830 | ------------------------------------------------------------------------------- NBONDS: found 764788 intra-atom interactions NBONDS: found 764819 intra-atom interactions NBONDS: found 765170 intra-atom interactions -------------------- step= 1850 at 7.40000 ps ------------------------ | E(kin)+E(total)=-3835.065 E(kin)=8699.654 temperature=497.541 | | Etotal =-12534.718 grad(E)=34.754 E(BOND)=2614.557 E(ANGL)=2356.358 | | E(DIHE)=1457.155 E(IMPR)=1266.702 E(VDW )=168.933 E(ELEC)=-20446.545 | | E(HARM)=0.000 E(CDIH)=4.092 E(NOE )=20.541 E(SANI)=23.489 | ------------------------------------------------------------------------------- NBONDS: found 765130 intra-atom interactions NBONDS: found 765306 intra-atom interactions NBONDS: found 765538 intra-atom interactions -------------------- step= 1900 at 7.60000 ps ------------------------ | E(kin)+E(total)=-3854.320 E(kin)=8760.133 temperature=501.000 | | Etotal =-12614.453 grad(E)=34.739 E(BOND)=2611.892 E(ANGL)=2332.055 | | E(DIHE)=1445.461 E(IMPR)=1265.535 E(VDW )=221.149 E(ELEC)=-20548.334 | | E(HARM)=0.000 E(CDIH)=9.827 E(NOE )=19.714 E(SANI)=28.247 | ------------------------------------------------------------------------------- NBONDS: found 765678 intra-atom interactions NBONDS: found 765882 intra-atom interactions NBONDS: found 765955 intra-atom interactions -------------------- step= 1950 at 7.80000 ps ------------------------ | E(kin)+E(total)=-3898.851 E(kin)=8793.668 temperature=502.918 | | Etotal =-12692.519 grad(E)=34.658 E(BOND)=2597.041 E(ANGL)=2372.523 | | E(DIHE)=1452.261 E(IMPR)=1266.395 E(VDW )=252.277 E(ELEC)=-20669.917 | | E(HARM)=0.000 E(CDIH)=4.992 E(NOE )=9.149 E(SANI)=22.760 | ------------------------------------------------------------------------------- NBONDS: found 766085 intra-atom interactions NBONDS: found 766153 intra-atom interactions NBONDS: found 766433 intra-atom interactions ----------------- final step= 2000 at 8.00000 ps --------------------- | E(kin)+E(total)=-3952.338 E(kin)=8763.817 temperature=501.211 | | Etotal =-12716.155 grad(E)=34.483 E(BOND)=2615.353 E(ANGL)=2346.367 | | E(DIHE)=1438.020 E(IMPR)=1248.405 E(VDW )=168.196 E(ELEC)=-20572.753 | | E(HARM)=0.000 E(CDIH)=5.165 E(NOE )=13.452 E(SANI)=21.641 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : 0.04452 0.01205 0.03876 ang. mom. [amu A/ps] :-514459.63704-445973.24480 90524.41641 kin. ener. [Kcal/mol] : 2.54436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 10636 exclusions and 5857 interactions(1-4) NBONDS: found 766638 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-2168.391 E(kin)=8859.182 temperature=506.665 | | Etotal =-11027.573 grad(E)=35.001 E(BOND)=2615.353 E(ANGL)=2688.240 | | E(DIHE)=2157.030 E(IMPR)=1872.607 E(VDW )=168.196 E(ELEC)=-20572.753 | | E(HARM)=0.000 E(CDIH)=5.165 E(NOE )=13.452 E(SANI)=25.138 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-2319.704 E(kin)=8933.819 temperature=510.933 | | Etotal =-11253.523 grad(E)=33.843 E(BOND)=2609.721 E(ANGL)=2466.883 | | E(DIHE)=2111.024 E(IMPR)=1829.341 E(VDW )=239.874 E(ELEC)=-20557.473 | | E(HARM)=0.000 E(CDIH)=7.616 E(NOE )=14.027 E(SANI)=25.464 | ------------------------------------------------------------------------------- NBONDS: found 766585 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2409.604 E(kin)=8917.211 temperature=509.984 | | Etotal =-11326.815 grad(E)=34.535 E(BOND)=2525.998 E(ANGL)=2498.755 | | E(DIHE)=2115.494 E(IMPR)=1795.843 E(VDW )=273.279 E(ELEC)=-20581.693 | | E(HARM)=0.000 E(CDIH)=6.718 E(NOE )=13.014 E(SANI)=25.777 | ------------------------------------------------------------------------------- NBONDS: found 766697 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2545.958 E(kin)=8847.563 temperature=506.000 | | Etotal =-11393.521 grad(E)=34.005 E(BOND)=2536.208 E(ANGL)=2464.095 | | E(DIHE)=2105.215 E(IMPR)=1839.212 E(VDW )=245.172 E(ELEC)=-20620.418 | | E(HARM)=0.000 E(CDIH)=4.739 E(NOE )=7.950 E(SANI)=24.306 | ------------------------------------------------------------------------------- NBONDS: found 766801 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2611.100 E(kin)=8885.419 temperature=508.165 | | Etotal =-11496.520 grad(E)=33.929 E(BOND)=2529.330 E(ANGL)=2444.409 | | E(DIHE)=2071.482 E(IMPR)=1824.546 E(VDW )=225.774 E(ELEC)=-20641.011 | | E(HARM)=0.000 E(CDIH)=9.744 E(NOE )=13.702 E(SANI)=25.505 | ------------------------------------------------------------------------------- NBONDS: found 766900 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2661.767 E(kin)=8800.315 temperature=503.298 | | Etotal =-11462.082 grad(E)=34.149 E(BOND)=2565.535 E(ANGL)=2375.468 | | E(DIHE)=2087.817 E(IMPR)=1811.336 E(VDW )=236.247 E(ELEC)=-20582.697 | | E(HARM)=0.000 E(CDIH)=3.737 E(NOE )=14.700 E(SANI)=25.775 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2687.909 E(kin)=8744.378 temperature=500.099 | | Etotal =-11432.286 grad(E)=33.859 E(BOND)=2568.988 E(ANGL)=2409.741 | | E(DIHE)=2086.292 E(IMPR)=1806.526 E(VDW )=227.962 E(ELEC)=-20581.040 | | E(HARM)=0.000 E(CDIH)=8.331 E(NOE )=14.867 E(SANI)=26.047 | ------------------------------------------------------------------------------- NBONDS: found 767210 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2682.445 E(kin)=8686.474 temperature=496.787 | | Etotal =-11368.920 grad(E)=34.115 E(BOND)=2492.927 E(ANGL)=2490.769 | | E(DIHE)=2082.555 E(IMPR)=1819.297 E(VDW )=235.596 E(ELEC)=-20536.278 | | E(HARM)=0.000 E(CDIH)=7.109 E(NOE )=13.852 E(SANI)=25.253 | ------------------------------------------------------------------------------- NBONDS: found 767243 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2624.855 E(kin)=8685.544 temperature=496.734 | | Etotal =-11310.399 grad(E)=34.121 E(BOND)=2630.798 E(ANGL)=2412.279 | | E(DIHE)=2089.602 E(IMPR)=1830.436 E(VDW )=257.586 E(ELEC)=-20583.789 | | E(HARM)=0.000 E(CDIH)=6.948 E(NOE )=13.317 E(SANI)=32.425 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 $CRITICAL set to 0.993469 (real) CNSsolve> if ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : 0.03595 -0.01113 -0.03325 ang. mom. [amu A/ps] : 82701.48111 276522.04746-245229.19665 kin. ener. [Kcal/mol] : 1.76780 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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)=-1605.701 E(kin)=8415.685 temperature=481.301 | | Etotal =-10021.385 grad(E)=34.741 E(BOND)=2630.798 E(ANGL)=2780.835 | | E(DIHE)=2089.602 E(IMPR)=2745.654 E(VDW )=257.586 E(ELEC)=-20583.789 | | E(HARM)=0.000 E(CDIH)=6.948 E(NOE )=13.317 E(SANI)=37.664 | ------------------------------------------------------------------------------- NBONDS: found 767172 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-1877.401 E(kin)=8609.760 temperature=492.400 | | Etotal =-10487.161 grad(E)=33.730 E(BOND)=2490.502 E(ANGL)=2425.994 | | E(DIHE)=2100.027 E(IMPR)=2645.032 E(VDW )=250.869 E(ELEC)=-20445.325 | | E(HARM)=0.000 E(CDIH)=7.552 E(NOE )=9.164 E(SANI)=29.024 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2054.409 E(kin)=8389.106 temperature=479.781 | | Etotal =-10443.514 grad(E)=34.218 E(BOND)=2550.499 E(ANGL)=2529.068 | | E(DIHE)=2087.081 E(IMPR)=2591.109 E(VDW )=302.798 E(ELEC)=-20546.748 | | E(HARM)=0.000 E(CDIH)=4.015 E(NOE )=11.233 E(SANI)=27.429 | ------------------------------------------------------------------------------- NBONDS: found 766746 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2202.729 E(kin)=8453.588 temperature=483.468 | | Etotal =-10656.317 grad(E)=33.591 E(BOND)=2552.189 E(ANGL)=2317.949 | | E(DIHE)=2078.541 E(IMPR)=2663.302 E(VDW )=275.315 E(ELEC)=-20590.483 | | E(HARM)=0.000 E(CDIH)=3.585 E(NOE )=13.536 E(SANI)=29.750 | ------------------------------------------------------------------------------- NBONDS: found 766260 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2306.772 E(kin)=8396.622 temperature=480.211 | | Etotal =-10703.394 grad(E)=33.469 E(BOND)=2493.633 E(ANGL)=2462.995 | | E(DIHE)=2070.591 E(IMPR)=2636.821 E(VDW )=242.796 E(ELEC)=-20661.596 | | E(HARM)=0.000 E(CDIH)=10.188 E(NOE )=17.298 E(SANI)=23.881 | ------------------------------------------------------------------------------- NBONDS: found 765871 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2399.002 E(kin)=8434.627 temperature=482.384 | | Etotal =-10833.628 grad(E)=33.477 E(BOND)=2430.196 E(ANGL)=2432.079 | | E(DIHE)=2073.444 E(IMPR)=2577.750 E(VDW )=204.830 E(ELEC)=-20594.873 | | E(HARM)=0.000 E(CDIH)=4.057 E(NOE )=13.754 E(SANI)=25.135 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2433.349 E(kin)=8353.833 temperature=477.763 | | Etotal =-10787.182 grad(E)=33.078 E(BOND)=2469.422 E(ANGL)=2419.383 | | E(DIHE)=2061.756 E(IMPR)=2605.990 E(VDW )=238.851 E(ELEC)=-20631.704 | | E(HARM)=0.000 E(CDIH)=7.926 E(NOE )=18.310 E(SANI)=22.884 | ------------------------------------------------------------------------------- NBONDS: found 765295 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2450.197 E(kin)=8358.322 temperature=478.020 | | Etotal =-10808.519 grad(E)=33.735 E(BOND)=2461.642 E(ANGL)=2393.711 | | E(DIHE)=2070.198 E(IMPR)=2617.201 E(VDW )=166.774 E(ELEC)=-20562.854 | | E(HARM)=0.000 E(CDIH)=5.547 E(NOE )=15.609 E(SANI)=23.654 | ------------------------------------------------------------------------------- NBONDS: found 765002 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2484.379 E(kin)=8309.360 temperature=475.220 | | Etotal =-10793.739 grad(E)=33.204 E(BOND)=2475.020 E(ANGL)=2452.090 | | E(DIHE)=2084.124 E(IMPR)=2615.505 E(VDW )=165.700 E(ELEC)=-20634.923 | | E(HARM)=0.000 E(CDIH)=4.827 E(NOE )=17.836 E(SANI)=26.083 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 $CRITICAL set to 1.00046 (real) CNSsolve> if ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : -0.01278 -0.00924 0.02972 ang. mom. [amu A/ps] : 51115.80235 283125.55812 132503.74660 kin. ener. [Kcal/mol] : 0.79362 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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)=-1270.235 E(kin)=7833.973 temperature=448.032 | | Etotal =-9104.208 grad(E)=33.971 E(BOND)=2475.020 E(ANGL)=2829.654 | | E(DIHE)=2084.124 E(IMPR)=3923.257 E(VDW )=165.700 E(ELEC)=-20634.923 | | E(HARM)=0.000 E(CDIH)=4.827 E(NOE )=17.836 E(SANI)=30.297 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-1519.648 E(kin)=8180.742 temperature=467.864 | | Etotal =-9700.390 grad(E)=33.604 E(BOND)=2452.810 E(ANGL)=2532.961 | | E(DIHE)=2084.518 E(IMPR)=3697.335 E(VDW )=84.559 E(ELEC)=-20599.925 | | E(HARM)=0.000 E(CDIH)=4.906 E(NOE )=13.024 E(SANI)=29.423 | ------------------------------------------------------------------------------- NBONDS: found 765244 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-1665.513 E(kin)=7931.138 temperature=453.589 | | Etotal =-9596.650 grad(E)=33.415 E(BOND)=2466.399 E(ANGL)=2559.235 | | E(DIHE)=2053.893 E(IMPR)=3767.781 E(VDW )=151.905 E(ELEC)=-20640.071 | | E(HARM)=0.000 E(CDIH)=5.628 E(NOE )=11.105 E(SANI)=27.474 | ------------------------------------------------------------------------------- NBONDS: found 765370 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1828.092 E(kin)=8038.841 temperature=459.749 | | Etotal =-9866.933 grad(E)=33.230 E(BOND)=2367.323 E(ANGL)=2384.750 | | E(DIHE)=2050.855 E(IMPR)=3765.798 E(VDW )=150.829 E(ELEC)=-20641.088 | | E(HARM)=0.000 E(CDIH)=8.174 E(NOE )=15.471 E(SANI)=30.955 | ------------------------------------------------------------------------------- NBONDS: found 765111 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1934.694 E(kin)=7995.126 temperature=457.249 | | Etotal =-9929.820 grad(E)=33.090 E(BOND)=2367.689 E(ANGL)=2437.778 | | E(DIHE)=2056.530 E(IMPR)=3743.870 E(VDW )=134.461 E(ELEC)=-20725.194 | | E(HARM)=0.000 E(CDIH)=12.584 E(NOE )=15.993 E(SANI)=26.470 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2021.708 E(kin)=7908.093 temperature=452.271 | | Etotal =-9929.802 grad(E)=32.922 E(BOND)=2380.688 E(ANGL)=2373.021 | | E(DIHE)=2068.869 E(IMPR)=3781.000 E(VDW )=146.704 E(ELEC)=-20726.367 | | E(HARM)=0.000 E(CDIH)=3.163 E(NOE )=10.534 E(SANI)=32.586 | ------------------------------------------------------------------------------- NBONDS: found 765416 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2053.996 E(kin)=7969.232 temperature=455.768 | | Etotal =-10023.229 grad(E)=33.194 E(BOND)=2442.538 E(ANGL)=2421.802 | | E(DIHE)=2067.827 E(IMPR)=3706.598 E(VDW )=63.621 E(ELEC)=-20767.951 | | E(HARM)=0.000 E(CDIH)=3.437 E(NOE )=8.273 E(SANI)=30.627 | ------------------------------------------------------------------------------- NBONDS: found 765389 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2189.142 E(kin)=7916.514 temperature=452.753 | | Etotal =-10105.655 grad(E)=32.963 E(BOND)=2436.625 E(ANGL)=2363.471 | | E(DIHE)=2072.423 E(IMPR)=3791.221 E(VDW )=121.108 E(ELEC)=-20934.779 | | E(HARM)=0.000 E(CDIH)=3.527 E(NOE )=8.411 E(SANI)=32.338 | ------------------------------------------------------------------------------- NBONDS: found 765844 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2194.985 E(kin)=7924.372 temperature=453.202 | | Etotal =-10119.357 grad(E)=32.787 E(BOND)=2401.771 E(ANGL)=2345.470 | | E(DIHE)=2076.488 E(IMPR)=3739.853 E(VDW )=226.774 E(ELEC)=-20957.440 | | E(HARM)=0.000 E(CDIH)=3.366 E(NOE )=13.257 E(SANI)=31.104 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 $CRITICAL set to 1.00712 (real) CNSsolve> if ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : 0.01826 -0.01401 -0.01362 ang. mom. [amu A/ps] :-160742.47117 75969.36585 98500.17290 kin. ener. [Kcal/mol] : 0.50134 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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)=-467.434 E(kin)=7417.525 temperature=424.215 | | Etotal =-7884.958 grad(E)=33.600 E(BOND)=2401.771 E(ANGL)=2704.917 | | E(DIHE)=2076.488 E(IMPR)=5609.779 E(VDW )=226.774 E(ELEC)=-20957.440 | | E(HARM)=0.000 E(CDIH)=3.366 E(NOE )=13.257 E(SANI)=36.130 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-736.871 E(kin)=7814.236 temperature=446.903 | | Etotal =-8551.107 grad(E)=32.401 E(BOND)=2369.172 E(ANGL)=2541.481 | | E(DIHE)=2083.781 E(IMPR)=5258.655 E(VDW )=155.588 E(ELEC)=-21003.792 | | E(HARM)=0.000 E(CDIH)=3.856 E(NOE )=6.499 E(SANI)=33.652 | ------------------------------------------------------------------------------- NBONDS: found 765998 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-943.824 E(kin)=7556.853 temperature=432.183 | | Etotal =-8500.677 grad(E)=32.743 E(BOND)=2318.127 E(ANGL)=2438.600 | | E(DIHE)=2075.987 E(IMPR)=5388.911 E(VDW )=192.042 E(ELEC)=-20955.872 | | E(HARM)=0.000 E(CDIH)=3.418 E(NOE )=8.290 E(SANI)=29.820 | ------------------------------------------------------------------------------- NBONDS: found 766171 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1077.702 E(kin)=7570.752 temperature=432.978 | | Etotal =-8648.454 grad(E)=32.198 E(BOND)=2293.878 E(ANGL)=2404.268 | | E(DIHE)=2065.123 E(IMPR)=5366.479 E(VDW )=180.390 E(ELEC)=-21008.460 | | E(HARM)=0.000 E(CDIH)=5.618 E(NOE )=15.625 E(SANI)=28.625 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1122.871 E(kin)=7501.531 temperature=429.019 | | Etotal =-8624.403 grad(E)=32.488 E(BOND)=2331.074 E(ANGL)=2569.686 | | E(DIHE)=2065.191 E(IMPR)=5226.955 E(VDW )=165.691 E(ELEC)=-21031.479 | | E(HARM)=0.000 E(CDIH)=8.755 E(NOE )=11.267 E(SANI)=28.457 | ------------------------------------------------------------------------------- NBONDS: found 766626 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-1156.795 E(kin)=7457.002 temperature=426.473 | | Etotal =-8613.797 grad(E)=32.221 E(BOND)=2284.099 E(ANGL)=2339.424 | | E(DIHE)=2066.933 E(IMPR)=5447.754 E(VDW )=192.299 E(ELEC)=-20998.146 | | E(HARM)=0.000 E(CDIH)=6.079 E(NOE )=16.659 E(SANI)=31.101 | ------------------------------------------------------------------------------- NBONDS: found 766956 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-1150.712 E(kin)=7450.602 temperature=426.107 | | Etotal =-8601.314 grad(E)=32.286 E(BOND)=2311.289 E(ANGL)=2563.235 | | E(DIHE)=2063.286 E(IMPR)=5185.608 E(VDW )=187.423 E(ELEC)=-20965.523 | | E(HARM)=0.000 E(CDIH)=5.068 E(NOE )=14.415 E(SANI)=33.884 | ------------------------------------------------------------------------------- NBONDS: found 767367 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-1172.225 E(kin)=7455.534 temperature=426.389 | | Etotal =-8627.759 grad(E)=32.458 E(BOND)=2244.342 E(ANGL)=2406.095 | | E(DIHE)=2069.209 E(IMPR)=5433.409 E(VDW )=128.250 E(ELEC)=-20959.915 | | E(HARM)=0.000 E(CDIH)=4.378 E(NOE )=13.583 E(SANI)=32.889 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-1157.590 E(kin)=7526.640 temperature=430.455 | | Etotal =-8684.229 grad(E)=32.178 E(BOND)=2318.864 E(ANGL)=2439.645 | | E(DIHE)=2065.778 E(IMPR)=5328.935 E(VDW )=169.641 E(ELEC)=-21056.080 | | E(HARM)=0.000 E(CDIH)=6.638 E(NOE )=12.655 E(SANI)=29.696 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 $CRITICAL set to 1.01284 (real) CNSsolve> if ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : -0.02409 -0.02451 -0.00900 ang. mom. [amu A/ps] : 32346.70184 29145.06497 254901.75828 kin. ener. [Kcal/mol] : 0.88495 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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)=1272.878 E(kin)=6902.484 temperature=394.759 | | Etotal =-5629.606 grad(E)=33.197 E(BOND)=2318.864 E(ANGL)=2824.992 | | E(DIHE)=2065.778 E(IMPR)=7993.413 E(VDW )=169.641 E(ELEC)=-21056.080 | | E(HARM)=0.000 E(CDIH)=6.638 E(NOE )=12.655 E(SANI)=34.495 | ------------------------------------------------------------------------------- NBONDS: found 767898 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=1075.221 E(kin)=7233.942 temperature=413.716 | | Etotal =-6158.721 grad(E)=31.986 E(BOND)=2277.455 E(ANGL)=2921.944 | | E(DIHE)=2085.431 E(IMPR)=7389.118 E(VDW )=163.383 E(ELEC)=-21046.291 | | E(HARM)=0.000 E(CDIH)=4.254 E(NOE )=10.932 E(SANI)=35.051 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=915.897 E(kin)=7042.776 temperature=402.783 | | Etotal =-6126.879 grad(E)=32.314 E(BOND)=2328.393 E(ANGL)=2623.041 | | E(DIHE)=2071.104 E(IMPR)=7740.751 E(VDW )=186.260 E(ELEC)=-21127.583 | | E(HARM)=0.000 E(CDIH)=5.264 E(NOE )=14.911 E(SANI)=30.980 | ------------------------------------------------------------------------------- NBONDS: found 767893 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=763.423 E(kin)=7076.827 temperature=404.730 | | Etotal =-6313.405 grad(E)=31.698 E(BOND)=2195.909 E(ANGL)=2772.570 | | E(DIHE)=2078.193 E(IMPR)=7507.687 E(VDW )=199.894 E(ELEC)=-21115.739 | | E(HARM)=0.000 E(CDIH)=7.477 E(NOE )=10.986 E(SANI)=29.617 | ------------------------------------------------------------------------------- NBONDS: found 768351 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=664.675 E(kin)=7139.983 temperature=408.342 | | Etotal =-6475.308 grad(E)=31.478 E(BOND)=2276.225 E(ANGL)=2573.354 | | E(DIHE)=2099.390 E(IMPR)=7604.056 E(VDW )=235.018 E(ELEC)=-21309.780 | | E(HARM)=0.000 E(CDIH)=8.977 E(NOE )=7.214 E(SANI)=30.239 | ------------------------------------------------------------------------------- NBONDS: found 768654 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=583.516 E(kin)=7091.181 temperature=405.551 | | Etotal =-6507.664 grad(E)=31.711 E(BOND)=2153.226 E(ANGL)=2646.980 | | E(DIHE)=2102.493 E(IMPR)=7562.541 E(VDW )=275.727 E(ELEC)=-21288.246 | | E(HARM)=0.000 E(CDIH)=3.573 E(NOE )=7.570 E(SANI)=28.472 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=537.984 E(kin)=7030.118 temperature=402.059 | | Etotal =-6492.134 grad(E)=31.541 E(BOND)=2295.736 E(ANGL)=2623.267 | | E(DIHE)=2104.047 E(IMPR)=7516.038 E(VDW )=304.157 E(ELEC)=-21375.138 | | E(HARM)=0.000 E(CDIH)=3.139 E(NOE )=6.682 E(SANI)=29.938 | ------------------------------------------------------------------------------- NBONDS: found 769349 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=509.153 E(kin)=7047.434 temperature=403.049 | | Etotal =-6538.282 grad(E)=31.182 E(BOND)=2139.543 E(ANGL)=2540.995 | | E(DIHE)=2095.692 E(IMPR)=7659.620 E(VDW )=342.280 E(ELEC)=-21361.706 | | E(HARM)=0.000 E(CDIH)=6.034 E(NOE )=6.869 E(SANI)=32.392 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=553.616 E(kin)=6948.488 temperature=397.390 | | Etotal =-6394.872 grad(E)=32.083 E(BOND)=2277.698 E(ANGL)=2732.613 | | E(DIHE)=2096.847 E(IMPR)=7485.650 E(VDW )=350.751 E(ELEC)=-21391.841 | | E(HARM)=0.000 E(CDIH)=7.665 E(NOE )=9.746 E(SANI)=35.999 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 $CRITICAL set to 0.993476 (real) CNSsolve> if ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : 0.00328 -0.00285 -0.01941 ang. mom. [amu A/ps] : 173143.93053 -31113.58823 -26759.25631 kin. ener. [Kcal/mol] : 0.27749 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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)=4456.334 E(kin)=6650.394 temperature=380.342 | | Etotal =-2194.060 grad(E)=33.400 E(BOND)=2277.698 E(ANGL)=3184.803 | | E(DIHE)=2096.847 E(IMPR)=11228.456 E(VDW )=350.751 E(ELEC)=-21391.841 | | E(HARM)=0.000 E(CDIH)=7.665 E(NOE )=9.746 E(SANI)=41.816 | ------------------------------------------------------------------------------- NBONDS: found 770004 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=4122.737 E(kin)=6902.064 temperature=394.735 | | Etotal =-2779.327 grad(E)=32.263 E(BOND)=2163.070 E(ANGL)=3404.754 | | E(DIHE)=2110.816 E(IMPR)=10527.265 E(VDW )=270.906 E(ELEC)=-21309.183 | | E(HARM)=0.000 E(CDIH)=7.519 E(NOE )=7.411 E(SANI)=38.116 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=3871.746 E(kin)=6726.001 temperature=384.666 | | Etotal =-2854.255 grad(E)=32.452 E(BOND)=2301.014 E(ANGL)=2871.924 | | E(DIHE)=2098.812 E(IMPR)=10954.690 E(VDW )=271.190 E(ELEC)=-21400.360 | | E(HARM)=0.000 E(CDIH)=4.332 E(NOE )=10.901 E(SANI)=33.242 | ------------------------------------------------------------------------------- NBONDS: found 770645 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=3706.566 E(kin)=6747.676 temperature=385.906 | | Etotal =-3041.110 grad(E)=31.571 E(BOND)=2083.911 E(ANGL)=3266.649 | | E(DIHE)=2102.968 E(IMPR)=10583.023 E(VDW )=281.571 E(ELEC)=-21397.644 | | E(HARM)=0.000 E(CDIH)=5.107 E(NOE )=5.542 E(SANI)=27.764 | ------------------------------------------------------------------------------- NBONDS: found 771294 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=3548.365 E(kin)=6637.439 temperature=379.601 | | Etotal =-3089.074 grad(E)=32.076 E(BOND)=2280.119 E(ANGL)=2889.973 | | E(DIHE)=2099.225 E(IMPR)=10920.944 E(VDW )=229.556 E(ELEC)=-21554.412 | | E(HARM)=0.000 E(CDIH)=4.679 E(NOE )=11.720 E(SANI)=29.124 | ------------------------------------------------------------------------------- NBONDS: found 771829 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=3433.773 E(kin)=6688.628 temperature=382.529 | | Etotal =-3254.855 grad(E)=31.488 E(BOND)=2106.290 E(ANGL)=3239.257 | | E(DIHE)=2078.111 E(IMPR)=10514.618 E(VDW )=231.650 E(ELEC)=-21477.587 | | E(HARM)=0.000 E(CDIH)=8.313 E(NOE )=15.045 E(SANI)=29.448 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=3368.342 E(kin)=6554.194 temperature=374.840 | | Etotal =-3185.852 grad(E)=31.614 E(BOND)=2241.742 E(ANGL)=2893.594 | | E(DIHE)=2081.466 E(IMPR)=10893.152 E(VDW )=278.823 E(ELEC)=-21620.934 | | E(HARM)=0.000 E(CDIH)=2.893 E(NOE )=12.017 E(SANI)=31.396 | ------------------------------------------------------------------------------- NBONDS: found 772105 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=3345.036 E(kin)=6577.523 temperature=376.175 | | Etotal =-3232.487 grad(E)=31.659 E(BOND)=2153.526 E(ANGL)=3277.535 | | E(DIHE)=2072.662 E(IMPR)=10559.214 E(VDW )=266.672 E(ELEC)=-21617.436 | | E(HARM)=0.000 E(CDIH)=4.677 E(NOE )=14.394 E(SANI)=36.270 | ------------------------------------------------------------------------------- NBONDS: found 773008 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=3291.697 E(kin)=6608.399 temperature=377.940 | | Etotal =-3316.702 grad(E)=31.540 E(BOND)=2228.901 E(ANGL)=2851.825 | | E(DIHE)=2062.345 E(IMPR)=10892.683 E(VDW )=275.268 E(ELEC)=-21678.566 | | E(HARM)=0.000 E(CDIH)=9.799 E(NOE )=6.214 E(SANI)=34.829 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 $CRITICAL set to 1.00784 (real) CNSsolve> if ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : -0.01611 0.00319 -0.00973 ang. mom. [amu A/ps] : -92138.47938 208554.96477-105247.68234 kin. ener. [Kcal/mol] : 0.25547 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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)=8669.607 E(kin)=6054.238 temperature=346.247 | | Etotal =2615.369 grad(E)=33.258 E(BOND)=2228.901 E(ANGL)=3331.918 | | E(DIHE)=2062.345 E(IMPR)=16339.034 E(VDW )=275.268 E(ELEC)=-21678.566 | | E(HARM)=0.000 E(CDIH)=9.799 E(NOE )=6.214 E(SANI)=40.456 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=8415.257 E(kin)=6278.455 temperature=359.071 | | Etotal =2136.802 grad(E)=32.068 E(BOND)=2238.464 E(ANGL)=4930.251 | | E(DIHE)=2091.444 E(IMPR)=14211.383 E(VDW )=281.490 E(ELEC)=-21675.377 | | E(HARM)=0.000 E(CDIH)=3.704 E(NOE )=16.986 E(SANI)=38.457 | ------------------------------------------------------------------------------- NBONDS: found 772838 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=8213.975 E(kin)=6279.498 temperature=359.130 | | Etotal =1934.477 grad(E)=31.899 E(BOND)=2200.979 E(ANGL)=3180.582 | | E(DIHE)=2079.034 E(IMPR)=15872.567 E(VDW )=318.492 E(ELEC)=-21758.522 | | E(HARM)=0.000 E(CDIH)=3.572 E(NOE )=6.717 E(SANI)=31.055 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=8059.800 E(kin)=6278.952 temperature=359.099 | | Etotal =1780.848 grad(E)=31.438 E(BOND)=2095.024 E(ANGL)=4526.894 | | E(DIHE)=2080.304 E(IMPR)=14518.755 E(VDW )=303.758 E(ELEC)=-21789.984 | | E(HARM)=0.000 E(CDIH)=5.913 E(NOE )=8.965 E(SANI)=31.219 | ------------------------------------------------------------------------------- NBONDS: found 772959 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=7941.866 E(kin)=6283.788 temperature=359.376 | | Etotal =1658.077 grad(E)=31.140 E(BOND)=2138.687 E(ANGL)=3393.709 | | E(DIHE)=2096.410 E(IMPR)=15552.819 E(VDW )=304.408 E(ELEC)=-21872.576 | | E(HARM)=0.000 E(CDIH)=3.316 E(NOE )=8.830 E(SANI)=32.473 | ------------------------------------------------------------------------------- NBONDS: found 773207 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=7852.826 E(kin)=6205.962 temperature=354.925 | | Etotal =1646.864 grad(E)=31.250 E(BOND)=2137.221 E(ANGL)=4231.246 | | E(DIHE)=2095.454 E(IMPR)=14696.825 E(VDW )=345.873 E(ELEC)=-21907.622 | | E(HARM)=0.000 E(CDIH)=4.522 E(NOE )=6.238 E(SANI)=37.106 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=7810.227 E(kin)=6174.335 temperature=353.116 | | Etotal =1635.893 grad(E)=31.221 E(BOND)=2174.236 E(ANGL)=3544.894 | | E(DIHE)=2092.636 E(IMPR)=15352.391 E(VDW )=335.794 E(ELEC)=-21915.024 | | E(HARM)=0.000 E(CDIH)=7.872 E(NOE )=8.285 E(SANI)=34.807 | ------------------------------------------------------------------------------- NBONDS: found 773856 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=7761.350 E(kin)=6200.848 temperature=354.632 | | Etotal =1560.503 grad(E)=30.878 E(BOND)=2136.277 E(ANGL)=3945.576 | | E(DIHE)=2080.047 E(IMPR)=15032.420 E(VDW )=324.426 E(ELEC)=-22011.310 | | E(HARM)=0.000 E(CDIH)=7.258 E(NOE )=11.764 E(SANI)=34.045 | ------------------------------------------------------------------------------- NBONDS: found 774309 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=7731.249 E(kin)=6142.673 temperature=351.305 | | Etotal =1588.576 grad(E)=31.213 E(BOND)=2140.061 E(ANGL)=3955.275 | | E(DIHE)=2076.392 E(IMPR)=15015.405 E(VDW )=376.195 E(ELEC)=-22023.257 | | E(HARM)=0.000 E(CDIH)=5.736 E(NOE )=10.453 E(SANI)=32.316 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 $CRITICAL set to 1.00373 (real) CNSsolve> if ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : 0.01328 0.02792 0.04314 ang. mom. [amu A/ps] : 96662.17388 105140.28413 -40270.46465 kin. ener. [Kcal/mol] : 1.97443 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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)=15503.938 E(kin)=5730.779 temperature=327.749 | | Etotal =9773.159 grad(E)=33.352 E(BOND)=2140.061 E(ANGL)=4661.642 | | E(DIHE)=2076.392 E(IMPR)=22488.400 E(VDW )=376.195 E(ELEC)=-22023.257 | | E(HARM)=0.000 E(CDIH)=5.736 E(NOE )=10.453 E(SANI)=37.537 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=15195.043 E(kin)=5870.415 temperature=335.734 | | Etotal =9324.628 grad(E)=32.102 E(BOND)=2339.245 E(ANGL)=6326.785 | | E(DIHE)=2089.533 E(IMPR)=20237.472 E(VDW )=340.667 E(ELEC)=-22065.434 | | E(HARM)=0.000 E(CDIH)=7.901 E(NOE )=14.514 E(SANI)=33.945 | ------------------------------------------------------------------------------- NBONDS: found 774309 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=14980.043 E(kin)=5837.002 temperature=333.824 | | Etotal =9143.040 grad(E)=31.681 E(BOND)=2318.179 E(ANGL)=4810.057 | | E(DIHE)=2067.637 E(IMPR)=21556.017 E(VDW )=347.073 E(ELEC)=-22001.343 | | E(HARM)=0.000 E(CDIH)=2.957 E(NOE )=9.423 E(SANI)=33.040 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=14827.335 E(kin)=5863.048 temperature=335.313 | | Etotal =8964.287 grad(E)=31.024 E(BOND)=2136.400 E(ANGL)=5356.880 | | E(DIHE)=2086.134 E(IMPR)=21049.830 E(VDW )=308.556 E(ELEC)=-22020.103 | | E(HARM)=0.000 E(CDIH)=2.771 E(NOE )=10.034 E(SANI)=33.785 | ------------------------------------------------------------------------------- NBONDS: found 774484 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=14691.701 E(kin)=5795.172 temperature=331.431 | | Etotal =8896.529 grad(E)=31.325 E(BOND)=2130.370 E(ANGL)=5572.384 | | E(DIHE)=2084.146 E(IMPR)=20837.539 E(VDW )=346.742 E(ELEC)=-22128.669 | | E(HARM)=0.000 E(CDIH)=7.651 E(NOE )=11.582 E(SANI)=34.783 | ------------------------------------------------------------------------------- NBONDS: found 774949 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=14593.571 E(kin)=5816.458 temperature=332.649 | | Etotal =8777.113 grad(E)=30.765 E(BOND)=2177.185 E(ANGL)=4871.539 | | E(DIHE)=2068.701 E(IMPR)=21452.371 E(VDW )=393.727 E(ELEC)=-22237.650 | | E(HARM)=0.000 E(CDIH)=2.967 E(NOE )=7.726 E(SANI)=40.545 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=14507.275 E(kin)=5761.711 temperature=329.518 | | Etotal =8745.564 grad(E)=30.839 E(BOND)=2235.793 E(ANGL)=5756.479 | | E(DIHE)=2070.767 E(IMPR)=20492.896 E(VDW )=450.734 E(ELEC)=-22306.398 | | E(HARM)=0.000 E(CDIH)=4.310 E(NOE )=6.961 E(SANI)=34.023 | ------------------------------------------------------------------------------- NBONDS: found 775116 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=14475.804 E(kin)=5681.143 temperature=324.910 | | Etotal =8794.661 grad(E)=31.203 E(BOND)=2118.413 E(ANGL)=4821.658 | | E(DIHE)=2054.167 E(IMPR)=21681.897 E(VDW )=510.323 E(ELEC)=-22440.388 | | E(HARM)=0.000 E(CDIH)=1.252 E(NOE )=11.276 E(SANI)=36.063 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=14459.991 E(kin)=5746.133 temperature=328.627 | | Etotal =8713.857 grad(E)=30.439 E(BOND)=2094.573 E(ANGL)=5813.899 | | E(DIHE)=2057.517 E(IMPR)=20632.172 E(VDW )=515.653 E(ELEC)=-22449.771 | | E(HARM)=0.000 E(CDIH)=3.021 E(NOE )=9.905 E(SANI)=36.888 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 $CRITICAL set to 1.01116 (real) CNSsolve> if ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : -0.02110 -0.00179 -0.00986 ang. mom. [amu A/ps] : 134677.67210-376376.26959 65069.01843 kin. ener. [Kcal/mol] : 0.38259 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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)=25265.049 E(kin)=5187.035 temperature=296.651 | | Etotal =20078.013 grad(E)=33.066 E(BOND)=2094.573 E(ANGL)=6895.525 | | E(DIHE)=2057.517 E(IMPR)=30908.741 E(VDW )=515.653 E(ELEC)=-22449.771 | | E(HARM)=0.000 E(CDIH)=3.021 E(NOE )=9.905 E(SANI)=42.848 | ------------------------------------------------------------------------------- NBONDS: found 775395 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=25000.991 E(kin)=5527.888 temperature=316.145 | | Etotal =19473.104 grad(E)=31.021 E(BOND)=2395.296 E(ANGL)=8949.729 | | E(DIHE)=2063.381 E(IMPR)=27992.885 E(VDW )=438.396 E(ELEC)=-22416.910 | | E(HARM)=0.000 E(CDIH)=1.719 E(NOE )=8.891 E(SANI)=39.716 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=24776.327 E(kin)=5486.339 temperature=313.769 | | Etotal =19289.988 grad(E)=30.578 E(BOND)=2399.591 E(ANGL)=7824.288 | | E(DIHE)=2078.027 E(IMPR)=28956.763 E(VDW )=389.423 E(ELEC)=-22405.113 | | E(HARM)=0.000 E(CDIH)=1.855 E(NOE )=7.977 E(SANI)=37.177 | ------------------------------------------------------------------------------- NBONDS: found 775298 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=24640.246 E(kin)=5365.073 temperature=306.833 | | Etotal =19275.173 grad(E)=30.637 E(BOND)=2285.525 E(ANGL)=7186.644 | | E(DIHE)=2081.090 E(IMPR)=29736.391 E(VDW )=396.936 E(ELEC)=-22461.828 | | E(HARM)=0.000 E(CDIH)=2.481 E(NOE )=7.680 E(SANI)=40.254 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=24543.316 E(kin)=5317.320 temperature=304.102 | | Etotal =19225.996 grad(E)=30.563 E(BOND)=2207.123 E(ANGL)=8714.923 | | E(DIHE)=2094.676 E(IMPR)=28277.399 E(VDW )=426.366 E(ELEC)=-22548.954 | | E(HARM)=0.000 E(CDIH)=3.299 E(NOE )=13.290 E(SANI)=37.875 | ------------------------------------------------------------------------------- NBONDS: found 775455 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=24446.449 E(kin)=5361.826 temperature=306.648 | | Etotal =19084.623 grad(E)=30.645 E(BOND)=2281.917 E(ANGL)=7281.871 | | E(DIHE)=2105.846 E(IMPR)=29581.800 E(VDW )=415.477 E(ELEC)=-22634.472 | | E(HARM)=0.000 E(CDIH)=5.717 E(NOE )=8.960 E(SANI)=37.507 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=24367.176 E(kin)=5295.793 temperature=302.871 | | Etotal =19071.383 grad(E)=30.503 E(BOND)=2447.940 E(ANGL)=7832.110 | | E(DIHE)=2090.481 E(IMPR)=28883.874 E(VDW )=439.730 E(ELEC)=-22678.648 | | E(HARM)=0.000 E(CDIH)=2.981 E(NOE )=15.329 E(SANI)=37.586 | ------------------------------------------------------------------------------- NBONDS: found 775661 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=24315.441 E(kin)=5235.298 temperature=299.412 | | Etotal =19080.143 grad(E)=30.380 E(BOND)=2214.080 E(ANGL)=8312.763 | | E(DIHE)=2092.979 E(IMPR)=28644.949 E(VDW )=454.513 E(ELEC)=-22690.790 | | E(HARM)=0.000 E(CDIH)=5.568 E(NOE )=6.864 E(SANI)=39.216 | ------------------------------------------------------------------------------- NBONDS: found 776161 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=24322.448 E(kin)=5240.178 temperature=299.691 | | Etotal =19082.270 grad(E)=30.388 E(BOND)=2257.887 E(ANGL)=7053.076 | | E(DIHE)=2080.221 E(IMPR)=29877.721 E(VDW )=523.072 E(ELEC)=-22756.043 | | E(HARM)=0.000 E(CDIH)=1.634 E(NOE )=7.838 E(SANI)=36.865 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 $CRITICAL set to 0.998969 (real) CNSsolve> if ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : -0.01571 -0.01182 0.01750 ang. mom. [amu A/ps] : 131607.09069-123124.68543-246616.89668 kin. ener. [Kcal/mol] : 0.48566 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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)=40174.941 E(kin)=4864.989 temperature=278.233 | | Etotal =35309.952 grad(E)=35.319 E(BOND)=2257.887 E(ANGL)=8388.419 | | E(DIHE)=2080.221 E(IMPR)=44764.103 E(VDW )=523.072 E(ELEC)=-22756.043 | | E(HARM)=0.000 E(CDIH)=1.634 E(NOE )=7.838 E(SANI)=42.821 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=39656.632 E(kin)=5426.586 temperature=310.351 | | Etotal =34230.047 grad(E)=31.239 E(BOND)=2663.120 E(ANGL)=14390.918 | | E(DIHE)=2100.648 E(IMPR)=37316.679 E(VDW )=446.433 E(ELEC)=-22737.183 | | E(HARM)=0.000 E(CDIH)=3.083 E(NOE )=4.965 E(SANI)=41.383 | ------------------------------------------------------------------------------- NBONDS: found 776423 intra-atom interactions NBONDS: found 776711 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=39178.381 E(kin)=5453.541 temperature=311.893 | | Etotal =33724.840 grad(E)=31.666 E(BOND)=2498.584 E(ANGL)=15609.614 | | E(DIHE)=2105.005 E(IMPR)=35769.153 E(VDW )=461.698 E(ELEC)=-22770.992 | | E(HARM)=0.000 E(CDIH)=3.261 E(NOE )=8.671 E(SANI)=39.847 | ------------------------------------------------------------------------------- NBONDS: found 776719 intra-atom interactions NBONDS: found 776754 intra-atom interactions NBONDS: found 776885 intra-atom interactions NBONDS: found 776954 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=37820.298 E(kin)=7358.128 temperature=420.818 | | Etotal =30462.171 grad(E)=34.940 E(BOND)=3075.812 E(ANGL)=13513.762 | | E(DIHE)=2127.418 E(IMPR)=33857.015 E(VDW )=692.338 E(ELEC)=-22862.872 | | E(HARM)=0.000 E(CDIH)=4.108 E(NOE )=9.833 E(SANI)=44.757 | ------------------------------------------------------------------------------- NBONDS: found 777057 intra-atom interactions NBONDS: found 777087 intra-atom interactions NBONDS: found 777133 intra-atom interactions NBONDS: found 777102 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=32972.103 E(kin)=10779.179 temperature=616.471 | | Etotal =22192.924 grad(E)=47.959 E(BOND)=4065.409 E(ANGL)=14888.781 | | E(DIHE)=2167.646 E(IMPR)=23325.409 E(VDW )=734.358 E(ELEC)=-23051.846 | | E(HARM)=0.000 E(CDIH)=7.394 E(NOE )=12.398 E(SANI)=43.376 | ------------------------------------------------------------------------------- NBONDS: found 777204 intra-atom interactions NBONDS: found 777200 intra-atom interactions NBONDS: found 777311 intra-atom interactions NBONDS: found 777264 intra-atom interactions NBONDS: found 777351 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=26609.674 E(kin)=11125.916 temperature=636.301 | | Etotal =15483.758 grad(E)=54.703 E(BOND)=4309.211 E(ANGL)=13152.410 | | E(DIHE)=2199.668 E(IMPR)=18432.991 E(VDW )=606.724 E(ELEC)=-23268.785 | | E(HARM)=0.000 E(CDIH)=3.348 E(NOE )=6.680 E(SANI)=41.512 | ------------------------------------------------------------------------------- NBONDS: found 777556 intra-atom interactions NBONDS: found 777635 intra-atom interactions NBONDS: found 777708 intra-atom interactions NBONDS: found 777704 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=19778.895 E(kin)=12108.120 temperature=692.475 | | Etotal =7670.775 grad(E)=54.116 E(BOND)=4836.171 E(ANGL)=11105.819 | | E(DIHE)=2188.193 E(IMPR)=12340.363 E(VDW )=699.174 E(ELEC)=-23572.907 | | E(HARM)=0.000 E(CDIH)=8.386 E(NOE )=21.721 E(SANI)=43.854 | ------------------------------------------------------------------------------- NBONDS: found 777662 intra-atom interactions NBONDS: found 777914 intra-atom interactions NBONDS: found 777893 intra-atom interactions NBONDS: found 777993 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=12401.169 E(kin)=11792.340 temperature=674.415 | | Etotal =608.829 grad(E)=57.033 E(BOND)=4047.175 E(ANGL)=10561.353 | | E(DIHE)=2190.273 E(IMPR)=6881.324 E(VDW )=680.081 E(ELEC)=-23821.903 | | E(HARM)=0.000 E(CDIH)=9.175 E(NOE )=18.547 E(SANI)=42.804 | ------------------------------------------------------------------------------- NBONDS: found 778105 intra-atom interactions NBONDS: found 778242 intra-atom interactions NBONDS: found 778287 intra-atom interactions NBONDS: found 778505 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=5574.563 E(kin)=11391.564 temperature=651.494 | | Etotal =-5817.001 grad(E)=51.996 E(BOND)=3774.116 E(ANGL)=7448.844 | | E(DIHE)=2185.498 E(IMPR)=4159.552 E(VDW )=666.880 E(ELEC)=-24121.862 | | E(HARM)=0.000 E(CDIH)=4.047 E(NOE )=24.375 E(SANI)=41.548 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 CNSsolve> CNSsolve> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 2.36907 (real) CNSsolve> if ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : 0.00093 0.00134 0.00083 ang. mom. [amu A/ps] :-199906.00020 424982.76916 112731.46666 kin. ener. [Kcal/mol] : 0.00234 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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)=2108.824 E(kin)=4405.029 temperature=251.928 | | Etotal =-2296.206 grad(E)=58.221 E(BOND)=3774.116 E(ANGL)=8918.799 | | E(DIHE)=2185.498 E(IMPR)=6203.678 E(VDW )=666.880 E(ELEC)=-24121.862 | | E(HARM)=0.000 E(CDIH)=4.047 E(NOE )=24.375 E(SANI)=48.262 | ------------------------------------------------------------------------------- NBONDS: found 778445 intra-atom interactions NBONDS: found 778348 intra-atom interactions NBONDS: found 778492 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-1660.922 E(kin)=7182.268 temperature=410.761 | | Etotal =-8843.191 grad(E)=50.722 E(BOND)=3121.891 E(ANGL)=5494.364 | | E(DIHE)=2201.050 E(IMPR)=3564.593 E(VDW )=646.337 E(ELEC)=-23935.194 | | E(HARM)=0.000 E(CDIH)=4.538 E(NOE )=13.214 E(SANI)=46.016 | ------------------------------------------------------------------------------- NBONDS: found 778399 intra-atom interactions NBONDS: found 778467 intra-atom interactions NBONDS: found 778530 intra-atom interactions NBONDS: found 778609 intra-atom interactions NBONDS: found 778512 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-5101.024 E(kin)=7502.281 temperature=429.062 | | Etotal =-12603.305 grad(E)=49.820 E(BOND)=3118.561 E(ANGL)=4212.811 | | E(DIHE)=2188.042 E(IMPR)=912.400 E(VDW )=778.363 E(ELEC)=-23882.208 | | E(HARM)=0.000 E(CDIH)=4.842 E(NOE )=18.814 E(SANI)=45.070 | ------------------------------------------------------------------------------- NBONDS: found 778548 intra-atom interactions NBONDS: found 778536 intra-atom interactions NBONDS: found 778591 intra-atom interactions NBONDS: found 778589 intra-atom interactions NBONDS: found 778633 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-7970.736 E(kin)=6471.668 temperature=370.121 | | Etotal =-14442.404 grad(E)=45.140 E(BOND)=2642.619 E(ANGL)=3539.501 | | E(DIHE)=2156.920 E(IMPR)=559.485 E(VDW )=615.736 E(ELEC)=-24018.710 | | E(HARM)=0.000 E(CDIH)=4.575 E(NOE )=8.967 E(SANI)=48.504 | ------------------------------------------------------------------------------- NBONDS: found 778629 intra-atom interactions NBONDS: found 778657 intra-atom interactions NBONDS: found 778688 intra-atom interactions NBONDS: found 778728 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-9849.522 E(kin)=6022.476 temperature=344.431 | | Etotal =-15871.998 grad(E)=42.153 E(BOND)=2390.307 E(ANGL)=2731.764 | | E(DIHE)=2146.492 E(IMPR)=393.430 E(VDW )=565.470 E(ELEC)=-24161.496 | | E(HARM)=0.000 E(CDIH)=2.711 E(NOE )=14.220 E(SANI)=45.104 | ------------------------------------------------------------------------------- NBONDS: found 778854 intra-atom interactions NBONDS: found 778933 intra-atom interactions NBONDS: found 779058 intra-atom interactions NBONDS: found 779281 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-11027.043 E(kin)=5190.862 temperature=296.870 | | Etotal =-16217.905 grad(E)=42.036 E(BOND)=2442.012 E(ANGL)=2462.191 | | E(DIHE)=2123.945 E(IMPR)=478.050 E(VDW )=557.264 E(ELEC)=-24341.312 | | E(HARM)=0.000 E(CDIH)=7.272 E(NOE )=7.084 E(SANI)=45.589 | ------------------------------------------------------------------------------- NBONDS: found 779350 intra-atom interactions NBONDS: found 779482 intra-atom interactions NBONDS: found 779646 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-11795.350 E(kin)=5067.953 temperature=289.841 | | Etotal =-16863.303 grad(E)=38.826 E(BOND)=2016.165 E(ANGL)=2476.156 | | E(DIHE)=2084.365 E(IMPR)=412.702 E(VDW )=651.437 E(ELEC)=-24562.710 | | E(HARM)=0.000 E(CDIH)=6.901 E(NOE )=8.274 E(SANI)=43.406 | ------------------------------------------------------------------------------- NBONDS: found 779675 intra-atom interactions NBONDS: found 779971 intra-atom interactions NBONDS: found 780100 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-12340.946 E(kin)=4736.553 temperature=270.888 | | Etotal =-17077.499 grad(E)=39.539 E(BOND)=2197.620 E(ANGL)=2251.126 | | E(DIHE)=2066.293 E(IMPR)=374.078 E(VDW )=698.021 E(ELEC)=-24716.243 | | E(HARM)=0.000 E(CDIH)=3.271 E(NOE )=4.262 E(SANI)=44.075 | ------------------------------------------------------------------------------- NBONDS: found 780316 intra-atom interactions NBONDS: found 780482 intra-atom interactions NBONDS: found 780681 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-12712.665 E(kin)=4461.554 temperature=255.160 | | Etotal =-17174.219 grad(E)=37.521 E(BOND)=1957.180 E(ANGL)=2510.053 | | E(DIHE)=2064.646 E(IMPR)=372.417 E(VDW )=773.642 E(ELEC)=-24910.341 | | E(HARM)=0.000 E(CDIH)=6.324 E(NOE )=10.195 E(SANI)=41.666 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 $CRITICAL set to 1.02064 (real) CNSsolve> if ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : -0.01355 0.01405 -0.01582 ang. mom. [amu A/ps] :-104931.54728 198967.33438 -48563.01636 kin. ener. [Kcal/mol] : 0.44250 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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)=-12609.234 E(kin)=4028.508 temperature=230.394 | | Etotal =-16637.742 grad(E)=41.849 E(BOND)=1957.180 E(ANGL)=2996.031 | | E(DIHE)=2064.646 E(IMPR)=416.183 E(VDW )=773.642 E(ELEC)=-24910.341 | | E(HARM)=0.000 E(CDIH)=6.324 E(NOE )=10.195 E(SANI)=48.398 | ------------------------------------------------------------------------------- NBONDS: found 780897 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-13475.033 E(kin)=4295.808 temperature=245.681 | | Etotal =-17770.842 grad(E)=35.765 E(BOND)=1716.314 E(ANGL)=1884.030 | | E(DIHE)=2063.669 E(IMPR)=325.976 E(VDW )=899.031 E(ELEC)=-24715.342 | | E(HARM)=0.000 E(CDIH)=3.493 E(NOE )=5.297 E(SANI)=46.690 | ------------------------------------------------------------------------------- NBONDS: found 780981 intra-atom interactions NBONDS: found 780913 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-13705.908 E(kin)=4038.892 temperature=230.988 | | Etotal =-17744.800 grad(E)=34.145 E(BOND)=1620.911 E(ANGL)=1821.115 | | E(DIHE)=2079.916 E(IMPR)=284.855 E(VDW )=930.716 E(ELEC)=-24537.959 | | E(HARM)=0.000 E(CDIH)=2.568 E(NOE )=7.687 E(SANI)=45.391 | ------------------------------------------------------------------------------- NBONDS: found 781347 intra-atom interactions NBONDS: found 781545 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-13804.528 E(kin)=4312.571 temperature=246.640 | | Etotal =-18117.099 grad(E)=32.757 E(BOND)=1636.209 E(ANGL)=1475.485 | | E(DIHE)=2083.448 E(IMPR)=280.831 E(VDW )=802.175 E(ELEC)=-24451.237 | | E(HARM)=0.000 E(CDIH)=3.090 E(NOE )=6.140 E(SANI)=46.760 | ------------------------------------------------------------------------------- NBONDS: found 781626 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13829.840 E(kin)=3807.710 temperature=217.766 | | Etotal =-17637.550 grad(E)=36.637 E(BOND)=1744.421 E(ANGL)=1798.888 | | E(DIHE)=2079.264 E(IMPR)=316.597 E(VDW )=727.995 E(ELEC)=-24362.217 | | E(HARM)=0.000 E(CDIH)=1.564 E(NOE )=4.162 E(SANI)=51.776 | ------------------------------------------------------------------------------- NBONDS: found 781905 intra-atom interactions NBONDS: found 781972 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-13917.011 E(kin)=3959.564 temperature=226.451 | | Etotal =-17876.575 grad(E)=34.432 E(BOND)=1726.479 E(ANGL)=1603.553 | | E(DIHE)=2075.310 E(IMPR)=281.956 E(VDW )=724.589 E(ELEC)=-24341.708 | | E(HARM)=0.000 E(CDIH)=2.380 E(NOE )=4.932 E(SANI)=45.935 | ------------------------------------------------------------------------------- NBONDS: found 782127 intra-atom interactions NBONDS: found 782248 intra-atom interactions NBONDS: found 782419 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-13918.344 E(kin)=4101.330 temperature=234.559 | | Etotal =-18019.673 grad(E)=33.257 E(BOND)=1656.814 E(ANGL)=1598.460 | | E(DIHE)=2071.624 E(IMPR)=289.160 E(VDW )=709.790 E(ELEC)=-24401.020 | | E(HARM)=0.000 E(CDIH)=2.759 E(NOE )=4.320 E(SANI)=48.419 | ------------------------------------------------------------------------------- NBONDS: found 782626 intra-atom interactions NBONDS: found 782815 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-13995.956 E(kin)=3787.102 temperature=216.588 | | Etotal =-17783.058 grad(E)=35.307 E(BOND)=1858.977 E(ANGL)=1747.429 | | E(DIHE)=2068.248 E(IMPR)=273.621 E(VDW )=679.333 E(ELEC)=-24469.020 | | E(HARM)=0.000 E(CDIH)=3.781 E(NOE )=10.046 E(SANI)=44.526 | ------------------------------------------------------------------------------- NBONDS: found 783185 intra-atom interactions NBONDS: found 783456 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-14082.700 E(kin)=4168.331 temperature=238.391 | | Etotal =-18251.030 grad(E)=33.734 E(BOND)=1655.174 E(ANGL)=1535.836 | | E(DIHE)=2067.935 E(IMPR)=304.031 E(VDW )=702.801 E(ELEC)=-24573.138 | | E(HARM)=0.000 E(CDIH)=2.998 E(NOE )=6.421 E(SANI)=46.912 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 $CRITICAL set to 1.05951 (real) CNSsolve> if ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : 0.02049 0.01402 0.01133 ang. mom. [amu A/ps] :-243467.82277-124552.73523-178278.13288 kin. ener. [Kcal/mol] : 0.52215 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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)=-14535.952 E(kin)=3534.783 temperature=202.157 | | Etotal =-18070.735 grad(E)=35.666 E(BOND)=1655.174 E(ANGL)=1708.551 | | E(DIHE)=2067.935 E(IMPR)=304.031 E(VDW )=702.801 E(ELEC)=-24573.138 | | E(HARM)=0.000 E(CDIH)=2.998 E(NOE )=6.421 E(SANI)=54.492 | ------------------------------------------------------------------------------- NBONDS: found 783605 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-14860.389 E(kin)=3541.192 temperature=202.524 | | Etotal =-18401.581 grad(E)=31.508 E(BOND)=1548.126 E(ANGL)=1353.582 | | E(DIHE)=2069.612 E(IMPR)=250.459 E(VDW )=753.434 E(ELEC)=-24442.576 | | E(HARM)=0.000 E(CDIH)=3.891 E(NOE )=7.598 E(SANI)=54.293 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-14912.777 E(kin)=3603.650 temperature=206.096 | | Etotal =-18516.427 grad(E)=31.443 E(BOND)=1408.101 E(ANGL)=1302.508 | | E(DIHE)=2075.914 E(IMPR)=250.985 E(VDW )=800.442 E(ELEC)=-24411.178 | | E(HARM)=0.000 E(CDIH)=1.658 E(NOE )=5.290 E(SANI)=49.852 | ------------------------------------------------------------------------------- NBONDS: found 784412 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-14932.505 E(kin)=3630.340 temperature=207.622 | | Etotal =-18562.846 grad(E)=30.774 E(BOND)=1492.554 E(ANGL)=1112.182 | | E(DIHE)=2075.191 E(IMPR)=244.933 E(VDW )=800.777 E(ELEC)=-24348.820 | | E(HARM)=0.000 E(CDIH)=2.880 E(NOE )=6.926 E(SANI)=50.532 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14917.309 E(kin)=3482.458 temperature=199.165 | | Etotal =-18399.767 grad(E)=31.368 E(BOND)=1451.647 E(ANGL)=1315.828 | | E(DIHE)=2078.234 E(IMPR)=254.359 E(VDW )=805.171 E(ELEC)=-24366.172 | | E(HARM)=0.000 E(CDIH)=4.017 E(NOE )=4.701 E(SANI)=52.448 | ------------------------------------------------------------------------------- NBONDS: found 785045 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-14943.337 E(kin)=3367.553 temperature=192.593 | | Etotal =-18310.890 grad(E)=32.655 E(BOND)=1560.370 E(ANGL)=1311.025 | | E(DIHE)=2070.620 E(IMPR)=267.847 E(VDW )=836.456 E(ELEC)=-24419.313 | | E(HARM)=0.000 E(CDIH)=3.925 E(NOE )=5.738 E(SANI)=52.440 | ------------------------------------------------------------------------------- NBONDS: found 785450 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-14975.068 E(kin)=3483.091 temperature=199.201 | | Etotal =-18458.159 grad(E)=31.115 E(BOND)=1480.067 E(ANGL)=1363.186 | | E(DIHE)=2068.957 E(IMPR)=280.315 E(VDW )=856.352 E(ELEC)=-24573.958 | | E(HARM)=0.000 E(CDIH)=2.714 E(NOE )=8.652 E(SANI)=55.558 | ------------------------------------------------------------------------------- NBONDS: found 786199 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-15065.463 E(kin)=3453.605 temperature=197.515 | | Etotal =-18519.068 grad(E)=31.940 E(BOND)=1532.538 E(ANGL)=1312.077 | | E(DIHE)=2070.917 E(IMPR)=266.478 E(VDW )=855.308 E(ELEC)=-24621.575 | | E(HARM)=0.000 E(CDIH)=4.157 E(NOE )=7.556 E(SANI)=53.477 | ------------------------------------------------------------------------------- NBONDS: found 786647 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-15145.069 E(kin)=3669.496 temperature=209.862 | | Etotal =-18814.565 grad(E)=30.350 E(BOND)=1510.858 E(ANGL)=1176.592 | | E(DIHE)=2071.859 E(IMPR)=240.669 E(VDW )=835.208 E(ELEC)=-24714.234 | | E(HARM)=0.000 E(CDIH)=4.788 E(NOE )=6.621 E(SANI)=53.073 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 $CRITICAL set to 1.04931 (real) CNSsolve> if ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : -0.00798 -0.00073 -0.00685 ang. mom. [amu A/ps] : 87979.32110 50927.17694 42104.47660 kin. ener. [Kcal/mol] : 0.07787 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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)=-15713.660 E(kin)=3092.329 temperature=176.853 | | Etotal =-18805.989 grad(E)=30.351 E(BOND)=1510.858 E(ANGL)=1176.592 | | E(DIHE)=2071.859 E(IMPR)=240.669 E(VDW )=835.208 E(ELEC)=-24714.234 | | E(HARM)=0.000 E(CDIH)=4.788 E(NOE )=6.621 E(SANI)=61.649 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-15878.375 E(kin)=3082.108 temperature=176.269 | | Etotal =-18960.483 grad(E)=27.959 E(BOND)=1374.084 E(ANGL)=1060.826 | | E(DIHE)=2068.487 E(IMPR)=217.887 E(VDW )=824.434 E(ELEC)=-24578.723 | | E(HARM)=0.000 E(CDIH)=3.942 E(NOE )=7.214 E(SANI)=61.367 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-15921.929 E(kin)=3032.761 temperature=173.446 | | Etotal =-18954.691 grad(E)=28.732 E(BOND)=1329.342 E(ANGL)=1099.540 | | E(DIHE)=2072.366 E(IMPR)=216.016 E(VDW )=776.275 E(ELEC)=-24522.831 | | E(HARM)=0.000 E(CDIH)=5.272 E(NOE )=7.994 E(SANI)=61.335 | ------------------------------------------------------------------------------- NBONDS: found 786932 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-15922.979 E(kin)=3087.445 temperature=176.574 | | Etotal =-19010.424 grad(E)=27.781 E(BOND)=1320.799 E(ANGL)=966.490 | | E(DIHE)=2071.264 E(IMPR)=209.294 E(VDW )=791.357 E(ELEC)=-24441.549 | | E(HARM)=0.000 E(CDIH)=3.753 E(NOE )=8.302 E(SANI)=59.865 | ------------------------------------------------------------------------------- NBONDS: found 787385 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-15915.297 E(kin)=3063.687 temperature=175.215 | | Etotal =-18978.984 grad(E)=28.045 E(BOND)=1338.421 E(ANGL)=1050.688 | | E(DIHE)=2070.188 E(IMPR)=202.665 E(VDW )=798.270 E(ELEC)=-24506.655 | | E(HARM)=0.000 E(CDIH)=4.423 E(NOE )=7.931 E(SANI)=55.085 | ------------------------------------------------------------------------------- NBONDS: found 787615 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-15930.952 E(kin)=3084.946 temperature=176.431 | | Etotal =-19015.898 grad(E)=28.298 E(BOND)=1346.451 E(ANGL)=1017.413 | | E(DIHE)=2066.651 E(IMPR)=217.978 E(VDW )=833.495 E(ELEC)=-24567.943 | | E(HARM)=0.000 E(CDIH)=4.110 E(NOE )=9.847 E(SANI)=56.099 | ------------------------------------------------------------------------------- NBONDS: found 787981 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-15959.710 E(kin)=3142.842 temperature=179.742 | | Etotal =-19102.552 grad(E)=27.366 E(BOND)=1319.254 E(ANGL)=1034.344 | | E(DIHE)=2057.754 E(IMPR)=218.975 E(VDW )=857.424 E(ELEC)=-24653.217 | | E(HARM)=0.000 E(CDIH)=2.650 E(NOE )=6.306 E(SANI)=53.958 | ------------------------------------------------------------------------------- NBONDS: found 788623 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-16017.487 E(kin)=3044.746 temperature=174.132 | | Etotal =-19062.233 grad(E)=28.406 E(BOND)=1365.565 E(ANGL)=1087.442 | | E(DIHE)=2053.679 E(IMPR)=212.112 E(VDW )=868.679 E(ELEC)=-24718.036 | | E(HARM)=0.000 E(CDIH)=4.844 E(NOE )=8.036 E(SANI)=55.445 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-16074.193 E(kin)=3069.712 temperature=175.560 | | Etotal =-19143.905 grad(E)=28.047 E(BOND)=1286.820 E(ANGL)=1095.339 | | E(DIHE)=2056.322 E(IMPR)=216.144 E(VDW )=876.765 E(ELEC)=-24742.376 | | E(HARM)=0.000 E(CDIH)=4.160 E(NOE )=6.559 E(SANI)=56.363 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 $CRITICAL set to 1.00320 (real) CNSsolve> if ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : -0.00258 0.01442 0.01415 ang. mom. [amu A/ps] : -798.14502-165735.18692 92598.83552 kin. ener. [Kcal/mol] : 0.29081 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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)=-16533.854 E(kin)=2600.943 temperature=148.750 | | Etotal =-19134.797 grad(E)=28.049 E(BOND)=1286.820 E(ANGL)=1095.339 | | E(DIHE)=2056.322 E(IMPR)=216.144 E(VDW )=876.765 E(ELEC)=-24742.376 | | E(HARM)=0.000 E(CDIH)=4.160 E(NOE )=6.559 E(SANI)=65.471 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-16681.173 E(kin)=2694.254 temperature=154.087 | | Etotal =-19375.427 grad(E)=25.878 E(BOND)=1280.511 E(ANGL)=902.047 | | E(DIHE)=2056.296 E(IMPR)=197.542 E(VDW )=843.303 E(ELEC)=-24730.405 | | E(HARM)=0.000 E(CDIH)=3.297 E(NOE )=6.800 E(SANI)=65.182 | ------------------------------------------------------------------------------- NBONDS: found 789251 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-16766.894 E(kin)=2667.165 temperature=152.538 | | Etotal =-19434.058 grad(E)=26.091 E(BOND)=1177.923 E(ANGL)=941.085 | | E(DIHE)=2058.149 E(IMPR)=208.231 E(VDW )=845.957 E(ELEC)=-24737.734 | | E(HARM)=0.000 E(CDIH)=4.172 E(NOE )=6.626 E(SANI)=61.533 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-16821.102 E(kin)=2688.529 temperature=153.759 | | Etotal =-19509.632 grad(E)=25.432 E(BOND)=1262.270 E(ANGL)=863.051 | | E(DIHE)=2058.105 E(IMPR)=196.381 E(VDW )=851.520 E(ELEC)=-24819.352 | | E(HARM)=0.000 E(CDIH)=4.895 E(NOE )=8.430 E(SANI)=65.069 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-16859.542 E(kin)=2689.308 temperature=153.804 | | Etotal =-19548.849 grad(E)=25.419 E(BOND)=1191.692 E(ANGL)=917.871 | | E(DIHE)=2056.196 E(IMPR)=195.439 E(VDW )=850.524 E(ELEC)=-24832.433 | | E(HARM)=0.000 E(CDIH)=3.985 E(NOE )=6.944 E(SANI)=60.933 | ------------------------------------------------------------------------------- NBONDS: found 789940 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-16898.068 E(kin)=2652.893 temperature=151.721 | | Etotal =-19550.960 grad(E)=25.693 E(BOND)=1229.632 E(ANGL)=881.399 | | E(DIHE)=2057.175 E(IMPR)=189.095 E(VDW )=865.891 E(ELEC)=-24847.152 | | E(HARM)=0.000 E(CDIH)=4.401 E(NOE )=5.452 E(SANI)=63.146 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-16928.548 E(kin)=2694.175 temperature=154.082 | | Etotal =-19622.723 grad(E)=25.160 E(BOND)=1170.112 E(ANGL)=881.404 | | E(DIHE)=2053.080 E(IMPR)=195.711 E(VDW )=847.031 E(ELEC)=-24843.050 | | E(HARM)=0.000 E(CDIH)=4.825 E(NOE )=5.932 E(SANI)=62.232 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-16976.761 E(kin)=2625.572 temperature=150.159 | | Etotal =-19602.333 grad(E)=25.514 E(BOND)=1228.986 E(ANGL)=872.590 | | E(DIHE)=2054.161 E(IMPR)=192.268 E(VDW )=872.667 E(ELEC)=-24896.956 | | E(HARM)=0.000 E(CDIH)=3.178 E(NOE )=7.121 E(SANI)=63.653 | ------------------------------------------------------------------------------- NBONDS: found 790883 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-17016.597 E(kin)=2595.934 temperature=148.464 | | Etotal =-19612.531 grad(E)=25.514 E(BOND)=1228.064 E(ANGL)=909.699 | | E(DIHE)=2050.661 E(IMPR)=204.254 E(VDW )=903.440 E(ELEC)=-24982.997 | | E(HARM)=0.000 E(CDIH)=2.685 E(NOE )=8.846 E(SANI)=62.818 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 $CRITICAL set to 0.989759 (real) CNSsolve> if ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : 0.01403 -0.00334 -0.01584 ang. mom. [amu A/ps] :-312114.13301 49195.61737 -31366.86637 kin. ener. [Kcal/mol] : 0.32174 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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)=-17436.241 E(kin)=2166.140 temperature=123.884 | | Etotal =-19602.380 grad(E)=25.517 E(BOND)=1228.064 E(ANGL)=909.699 | | E(DIHE)=2050.661 E(IMPR)=204.254 E(VDW )=903.440 E(ELEC)=-24982.997 | | E(HARM)=0.000 E(CDIH)=2.685 E(NOE )=8.846 E(SANI)=72.969 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-17557.704 E(kin)=2263.119 temperature=129.430 | | Etotal =-19820.822 grad(E)=23.659 E(BOND)=1135.233 E(ANGL)=815.375 | | E(DIHE)=2050.257 E(IMPR)=190.332 E(VDW )=936.221 E(ELEC)=-25029.762 | | E(HARM)=0.000 E(CDIH)=3.256 E(NOE )=5.837 E(SANI)=72.430 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-17659.307 E(kin)=2221.837 temperature=127.069 | | Etotal =-19881.144 grad(E)=24.181 E(BOND)=1145.782 E(ANGL)=826.958 | | E(DIHE)=2052.936 E(IMPR)=176.784 E(VDW )=947.464 E(ELEC)=-25109.861 | | E(HARM)=0.000 E(CDIH)=3.547 E(NOE )=6.089 E(SANI)=69.157 | ------------------------------------------------------------------------------- NBONDS: found 791316 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-17722.207 E(kin)=2275.373 temperature=130.131 | | Etotal =-19997.580 grad(E)=23.158 E(BOND)=1117.361 E(ANGL)=732.541 | | E(DIHE)=2053.276 E(IMPR)=175.413 E(VDW )=951.707 E(ELEC)=-25100.043 | | E(HARM)=0.000 E(CDIH)=3.103 E(NOE )=4.895 E(SANI)=64.167 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-17781.527 E(kin)=2265.505 temperature=129.566 | | Etotal =-20047.032 grad(E)=23.141 E(BOND)=1096.154 E(ANGL)=792.355 | | E(DIHE)=2056.538 E(IMPR)=169.009 E(VDW )=920.832 E(ELEC)=-25155.639 | | E(HARM)=0.000 E(CDIH)=3.314 E(NOE )=5.344 E(SANI)=65.062 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-17833.356 E(kin)=2240.985 temperature=128.164 | | Etotal =-20074.341 grad(E)=23.242 E(BOND)=1094.293 E(ANGL)=740.160 | | E(DIHE)=2056.148 E(IMPR)=168.815 E(VDW )=944.734 E(ELEC)=-25154.374 | | E(HARM)=0.000 E(CDIH)=3.092 E(NOE )=6.466 E(SANI)=66.325 | ------------------------------------------------------------------------------- NBONDS: found 791740 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-17860.611 E(kin)=2227.435 temperature=127.389 | | Etotal =-20088.046 grad(E)=23.007 E(BOND)=1111.957 E(ANGL)=760.109 | | E(DIHE)=2056.017 E(IMPR)=170.441 E(VDW )=967.513 E(ELEC)=-25228.260 | | E(HARM)=0.000 E(CDIH)=2.168 E(NOE )=6.049 E(SANI)=65.958 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-17902.987 E(kin)=2185.544 temperature=124.993 | | Etotal =-20088.530 grad(E)=23.274 E(BOND)=1078.970 E(ANGL)=799.408 | | E(DIHE)=2050.154 E(IMPR)=166.240 E(VDW )=945.227 E(ELEC)=-25206.032 | | E(HARM)=0.000 E(CDIH)=1.921 E(NOE )=5.842 E(SANI)=69.738 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-17931.666 E(kin)=2140.803 temperature=122.434 | | Etotal =-20072.469 grad(E)=23.372 E(BOND)=1135.140 E(ANGL)=821.160 | | E(DIHE)=2048.054 E(IMPR)=174.175 E(VDW )=968.687 E(ELEC)=-25296.539 | | E(HARM)=0.000 E(CDIH)=2.747 E(NOE )=4.944 E(SANI)=69.163 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 $CRITICAL set to 0.979476 (real) CNSsolve> if ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : 0.00613 -0.00375 -0.01159 ang. mom. [amu A/ps] :-221127.68796-157848.71198 135146.05924 kin. ener. [Kcal/mol] : 0.13033 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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)=-18326.969 E(kin)=1734.324 temperature=99.188 | | Etotal =-20061.293 grad(E)=23.378 E(BOND)=1135.140 E(ANGL)=821.160 | | E(DIHE)=2048.054 E(IMPR)=174.175 E(VDW )=968.687 E(ELEC)=-25296.539 | | E(HARM)=0.000 E(CDIH)=2.747 E(NOE )=4.944 E(SANI)=80.339 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-18466.926 E(kin)=1852.530 temperature=105.948 | | Etotal =-20319.456 grad(E)=21.391 E(BOND)=1027.766 E(ANGL)=707.105 | | E(DIHE)=2044.130 E(IMPR)=164.272 E(VDW )=956.465 E(ELEC)=-25304.693 | | E(HARM)=0.000 E(CDIH)=2.006 E(NOE )=5.752 E(SANI)=77.741 | ------------------------------------------------------------------------------- NBONDS: found 792861 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-18589.622 E(kin)=1809.164 temperature=103.468 | | Etotal =-20398.786 grad(E)=21.182 E(BOND)=1054.586 E(ANGL)=689.977 | | E(DIHE)=2044.060 E(IMPR)=163.964 E(VDW )=966.524 E(ELEC)=-25397.264 | | E(HARM)=0.000 E(CDIH)=2.072 E(NOE )=5.939 E(SANI)=71.356 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-18661.541 E(kin)=1830.085 temperature=104.664 | | Etotal =-20491.626 grad(E)=20.774 E(BOND)=985.151 E(ANGL)=650.427 | | E(DIHE)=2040.124 E(IMPR)=158.438 E(VDW )=955.753 E(ELEC)=-25362.563 | | E(HARM)=0.000 E(CDIH)=1.900 E(NOE )=6.404 E(SANI)=72.741 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-18726.306 E(kin)=1829.418 temperature=104.626 | | Etotal =-20555.724 grad(E)=20.569 E(BOND)=1014.820 E(ANGL)=650.498 | | E(DIHE)=2047.074 E(IMPR)=156.815 E(VDW )=939.564 E(ELEC)=-25443.418 | | E(HARM)=0.000 E(CDIH)=2.892 E(NOE )=4.879 E(SANI)=71.153 | ------------------------------------------------------------------------------- NBONDS: found 793045 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-18779.455 E(kin)=1807.859 temperature=103.393 | | Etotal =-20587.314 grad(E)=20.304 E(BOND)=991.349 E(ANGL)=636.942 | | E(DIHE)=2043.602 E(IMPR)=148.406 E(VDW )=968.584 E(ELEC)=-25456.418 | | E(HARM)=0.000 E(CDIH)=2.663 E(NOE )=4.676 E(SANI)=72.882 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-18808.213 E(kin)=1775.783 temperature=101.559 | | Etotal =-20583.997 grad(E)=20.531 E(BOND)=996.661 E(ANGL)=674.465 | | E(DIHE)=2042.255 E(IMPR)=144.515 E(VDW )=1003.243 E(ELEC)=-25528.680 | | E(HARM)=0.000 E(CDIH)=3.418 E(NOE )=5.389 E(SANI)=74.739 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-18845.175 E(kin)=1770.741 temperature=101.270 | | Etotal =-20615.916 grad(E)=20.445 E(BOND)=974.407 E(ANGL)=664.063 | | E(DIHE)=2042.716 E(IMPR)=153.029 E(VDW )=1033.416 E(ELEC)=-25571.183 | | E(HARM)=0.000 E(CDIH)=3.054 E(NOE )=6.034 E(SANI)=78.548 | ------------------------------------------------------------------------------- NBONDS: found 794160 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-18876.307 E(kin)=1689.273 temperature=96.611 | | Etotal =-20565.580 grad(E)=21.114 E(BOND)=1029.530 E(ANGL)=675.557 | | E(DIHE)=2039.082 E(IMPR)=165.934 E(VDW )=1038.078 E(ELEC)=-25600.060 | | E(HARM)=0.000 E(CDIH)=3.838 E(NOE )=5.806 E(SANI)=76.655 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 $CRITICAL set to 0.966111 (real) CNSsolve> if ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : 0.01430 0.00916 -0.01933 ang. mom. [amu A/ps] : 105501.90545 -43091.72242 95505.04615 kin. ener. [Kcal/mol] : 0.46417 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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)=-19251.320 E(kin)=1301.874 temperature=74.455 | | Etotal =-20553.193 grad(E)=21.120 E(BOND)=1029.530 E(ANGL)=675.557 | | E(DIHE)=2039.082 E(IMPR)=165.934 E(VDW )=1038.078 E(ELEC)=-25600.060 | | E(HARM)=0.000 E(CDIH)=3.838 E(NOE )=5.806 E(SANI)=89.042 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-19391.538 E(kin)=1418.553 temperature=81.128 | | Etotal =-20810.091 grad(E)=18.790 E(BOND)=928.314 E(ANGL)=589.342 | | E(DIHE)=2041.428 E(IMPR)=145.291 E(VDW )=1019.705 E(ELEC)=-25630.487 | | E(HARM)=0.000 E(CDIH)=2.833 E(NOE )=6.598 E(SANI)=86.885 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-19510.295 E(kin)=1389.175 temperature=79.448 | | Etotal =-20899.470 grad(E)=18.624 E(BOND)=922.734 E(ANGL)=584.980 | | E(DIHE)=2037.922 E(IMPR)=138.068 E(VDW )=994.227 E(ELEC)=-25667.416 | | E(HARM)=0.000 E(CDIH)=3.071 E(NOE )=6.666 E(SANI)=80.277 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-19597.884 E(kin)=1406.777 temperature=80.455 | | Etotal =-21004.661 grad(E)=18.047 E(BOND)=898.128 E(ANGL)=541.431 | | E(DIHE)=2036.906 E(IMPR)=135.836 E(VDW )=995.704 E(ELEC)=-25701.981 | | E(HARM)=0.000 E(CDIH)=2.596 E(NOE )=6.356 E(SANI)=80.363 | ------------------------------------------------------------------------------- NBONDS: found 794547 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-19663.924 E(kin)=1380.148 temperature=78.932 | | Etotal =-21044.072 grad(E)=17.841 E(BOND)=899.704 E(ANGL)=545.485 | | E(DIHE)=2037.940 E(IMPR)=136.705 E(VDW )=1004.732 E(ELEC)=-25752.775 | | E(HARM)=0.000 E(CDIH)=2.811 E(NOE )=5.815 E(SANI)=75.512 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-19713.424 E(kin)=1361.174 temperature=77.847 | | Etotal =-21074.598 grad(E)=17.834 E(BOND)=892.252 E(ANGL)=531.543 | | E(DIHE)=2034.952 E(IMPR)=144.416 E(VDW )=1025.884 E(ELEC)=-25788.542 | | E(HARM)=0.000 E(CDIH)=2.197 E(NOE )=5.229 E(SANI)=77.470 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-19744.630 E(kin)=1337.814 temperature=76.511 | | Etotal =-21082.444 grad(E)=17.585 E(BOND)=884.017 E(ANGL)=548.838 | | E(DIHE)=2036.137 E(IMPR)=136.546 E(VDW )=1029.517 E(ELEC)=-25802.207 | | E(HARM)=0.000 E(CDIH)=2.401 E(NOE )=4.889 E(SANI)=77.420 | ------------------------------------------------------------------------------- NBONDS: found 795549 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-19778.488 E(kin)=1336.264 temperature=76.422 | | Etotal =-21114.752 grad(E)=17.597 E(BOND)=894.758 E(ANGL)=540.486 | | E(DIHE)=2035.763 E(IMPR)=137.617 E(VDW )=1022.218 E(ELEC)=-25832.813 | | E(HARM)=0.000 E(CDIH)=2.064 E(NOE )=4.183 E(SANI)=80.971 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-19795.876 E(kin)=1267.635 temperature=72.497 | | Etotal =-21063.511 grad(E)=18.332 E(BOND)=891.623 E(ANGL)=586.507 | | E(DIHE)=2038.961 E(IMPR)=136.736 E(VDW )=1041.397 E(ELEC)=-25846.820 | | E(HARM)=0.000 E(CDIH)=2.056 E(NOE )=3.421 E(SANI)=82.609 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 $CRITICAL set to 0.966630 (real) CNSsolve> if ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : 0.00222 -0.00047 0.01469 ang. mom. [amu A/ps] : 66094.31446 22989.30965 162049.02829 kin. ener. [Kcal/mol] : 0.15483 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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)=-20187.880 E(kin)=862.283 temperature=49.315 | | Etotal =-21050.163 grad(E)=18.342 E(BOND)=891.623 E(ANGL)=586.507 | | E(DIHE)=2038.961 E(IMPR)=136.736 E(VDW )=1041.397 E(ELEC)=-25846.820 | | E(HARM)=0.000 E(CDIH)=2.056 E(NOE )=3.421 E(SANI)=95.957 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-20314.841 E(kin)=1002.674 temperature=57.344 | | Etotal =-21317.515 grad(E)=15.432 E(BOND)=825.031 E(ANGL)=468.977 | | E(DIHE)=2035.647 E(IMPR)=131.114 E(VDW )=1010.366 E(ELEC)=-25884.879 | | E(HARM)=0.000 E(CDIH)=2.212 E(NOE )=3.561 E(SANI)=90.454 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-20435.493 E(kin)=948.269 temperature=54.232 | | Etotal =-21383.762 grad(E)=15.783 E(BOND)=811.532 E(ANGL)=473.909 | | E(DIHE)=2035.283 E(IMPR)=125.309 E(VDW )=1022.136 E(ELEC)=-25942.736 | | E(HARM)=0.000 E(CDIH)=2.361 E(NOE )=4.393 E(SANI)=84.050 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-20526.383 E(kin)=967.043 temperature=55.306 | | Etotal =-21493.426 grad(E)=14.977 E(BOND)=785.035 E(ANGL)=438.553 | | E(DIHE)=2028.789 E(IMPR)=125.330 E(VDW )=1034.070 E(ELEC)=-25994.553 | | E(HARM)=0.000 E(CDIH)=1.833 E(NOE )=4.952 E(SANI)=82.567 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-20594.295 E(kin)=935.081 temperature=53.478 | | Etotal =-21529.376 grad(E)=14.890 E(BOND)=797.961 E(ANGL)=433.612 | | E(DIHE)=2026.283 E(IMPR)=121.674 E(VDW )=1048.900 E(ELEC)=-26045.351 | | E(HARM)=0.000 E(CDIH)=2.655 E(NOE )=4.230 E(SANI)=80.660 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-20645.282 E(kin)=930.682 temperature=53.227 | | Etotal =-21575.964 grad(E)=14.651 E(BOND)=781.395 E(ANGL)=420.145 | | E(DIHE)=2024.356 E(IMPR)=118.532 E(VDW )=1072.559 E(ELEC)=-26083.030 | | E(HARM)=0.000 E(CDIH)=2.038 E(NOE )=4.872 E(SANI)=83.168 | ------------------------------------------------------------------------------- NBONDS: found 797227 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-20681.625 E(kin)=899.500 temperature=51.443 | | Etotal =-21581.125 grad(E)=14.537 E(BOND)=778.208 E(ANGL)=441.947 | | E(DIHE)=2021.373 E(IMPR)=120.618 E(VDW )=1095.888 E(ELEC)=-26130.894 | | E(HARM)=0.000 E(CDIH)=3.193 E(NOE )=4.835 E(SANI)=83.707 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-20707.431 E(kin)=900.173 temperature=51.482 | | Etotal =-21607.604 grad(E)=14.206 E(BOND)=771.225 E(ANGL)=427.417 | | E(DIHE)=2020.974 E(IMPR)=122.628 E(VDW )=1141.104 E(ELEC)=-26186.014 | | E(HARM)=0.000 E(CDIH)=2.986 E(NOE )=4.835 E(SANI)=87.241 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-20722.768 E(kin)=821.390 temperature=46.976 | | Etotal =-21544.158 grad(E)=15.240 E(BOND)=825.674 E(ANGL)=449.183 | | E(DIHE)=2024.391 E(IMPR)=122.104 E(VDW )=1163.305 E(ELEC)=-26225.639 | | E(HARM)=0.000 E(CDIH)=3.422 E(NOE )=5.157 E(SANI)=88.245 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 $CRITICAL set to 0.939521 (real) CNSsolve> if ($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 5866 SELRPN: 2282 atoms have been selected out of 5866 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5866 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5866 SELRPN: 0 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 SELRPN: 134 atoms have been selected out of 5866 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 velocity [A/ps] : 0.00516 -0.00081 0.00512 ang. mom. [amu A/ps] : -72600.94804 22560.37316 10045.25903 kin. ener. [Kcal/mol] : 0.03748 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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)=-21089.847 E(kin)=440.052 temperature=25.167 | | Etotal =-21529.899 grad(E)=15.245 E(BOND)=825.674 E(ANGL)=449.183 | | E(DIHE)=2024.391 E(IMPR)=122.104 E(VDW )=1163.305 E(ELEC)=-26225.639 | | E(HARM)=0.000 E(CDIH)=3.422 E(NOE )=5.157 E(SANI)=102.504 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-21222.909 E(kin)=573.229 temperature=32.783 | | Etotal =-21796.137 grad(E)=11.681 E(BOND)=708.286 E(ANGL)=368.182 | | E(DIHE)=2020.667 E(IMPR)=111.392 E(VDW )=1134.888 E(ELEC)=-26244.794 | | E(HARM)=0.000 E(CDIH)=2.920 E(NOE )=5.135 E(SANI)=97.186 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-21343.225 E(kin)=515.270 temperature=29.469 | | Etotal =-21858.495 grad(E)=12.011 E(BOND)=725.906 E(ANGL)=370.670 | | E(DIHE)=2019.257 E(IMPR)=109.790 E(VDW )=1096.072 E(ELEC)=-26280.819 | | E(HARM)=0.000 E(CDIH)=2.827 E(NOE )=4.403 E(SANI)=93.399 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-21436.452 E(kin)=523.103 temperature=29.917 | | Etotal =-21959.556 grad(E)=11.074 E(BOND)=683.494 E(ANGL)=334.852 | | E(DIHE)=2020.964 E(IMPR)=103.296 E(VDW )=1091.799 E(ELEC)=-26290.901 | | E(HARM)=0.000 E(CDIH)=2.356 E(NOE )=4.564 E(SANI)=90.020 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-21504.336 E(kin)=495.772 temperature=28.354 | | Etotal =-22000.108 grad(E)=10.752 E(BOND)=694.617 E(ANGL)=316.326 | | E(DIHE)=2020.254 E(IMPR)=104.555 E(VDW )=1091.750 E(ELEC)=-26321.900 | | E(HARM)=0.000 E(CDIH)=2.628 E(NOE )=3.508 E(SANI)=88.155 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-21550.753 E(kin)=485.651 temperature=27.775 | | Etotal =-22036.404 grad(E)=10.468 E(BOND)=667.680 E(ANGL)=317.956 | | E(DIHE)=2018.907 E(IMPR)=102.352 E(VDW )=1102.425 E(ELEC)=-26342.343 | | E(HARM)=0.000 E(CDIH)=2.116 E(NOE )=4.637 E(SANI)=89.866 | ------------------------------------------------------------------------------- NBONDS: found 799304 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-21579.709 E(kin)=454.959 temperature=26.020 | | Etotal =-22034.668 grad(E)=10.421 E(BOND)=676.879 E(ANGL)=322.547 | | E(DIHE)=2021.587 E(IMPR)=100.732 E(VDW )=1119.515 E(ELEC)=-26372.751 | | E(HARM)=0.000 E(CDIH)=2.424 E(NOE )=4.932 E(SANI)=89.467 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-21599.723 E(kin)=464.614 temperature=26.572 | | Etotal =-22064.337 grad(E)=9.931 E(BOND)=674.105 E(ANGL)=311.786 | | E(DIHE)=2020.797 E(IMPR)=103.065 E(VDW )=1130.749 E(ELEC)=-26403.679 | | E(HARM)=0.000 E(CDIH)=2.080 E(NOE )=4.824 E(SANI)=91.934 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-21612.195 E(kin)=410.845 temperature=23.497 | | Etotal =-22023.040 grad(E)=11.015 E(BOND)=687.972 E(ANGL)=340.270 | | E(DIHE)=2022.729 E(IMPR)=102.712 E(VDW )=1151.176 E(ELEC)=-26427.513 | | E(HARM)=0.000 E(CDIH)=2.477 E(NOE )=3.463 E(SANI)=93.674 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.19248 -0.89504 -1.12068 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 $CRITICAL set to 0.939864 (real) CNSsolve> if ($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 5866 CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 17574 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22023.040 grad(E)=11.015 E(BOND)=687.972 E(ANGL)=340.270 | | E(DIHE)=2022.729 E(IMPR)=102.712 E(VDW )=1151.176 E(ELEC)=-26427.513 | | E(HARM)=0.000 E(CDIH)=2.477 E(NOE )=3.463 E(SANI)=93.674 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-22033.832 grad(E)=10.593 E(BOND)=683.920 E(ANGL)=334.391 | | E(DIHE)=2022.718 E(IMPR)=101.970 E(VDW )=1151.058 E(ELEC)=-26427.465 | | E(HARM)=0.000 E(CDIH)=2.480 E(NOE )=3.465 E(SANI)=93.628 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-22111.645 grad(E)=7.674 E(BOND)=653.602 E(ANGL)=291.740 | | E(DIHE)=2022.657 E(IMPR)=98.088 E(VDW )=1150.067 E(ELEC)=-26427.026 | | E(HARM)=0.000 E(CDIH)=2.515 E(NOE )=3.476 E(SANI)=93.236 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-22164.211 grad(E)=9.422 E(BOND)=627.234 E(ANGL)=261.514 | | E(DIHE)=2022.727 E(IMPR)=103.245 E(VDW )=1148.623 E(ELEC)=-26426.271 | | E(HARM)=0.000 E(CDIH)=2.600 E(NOE )=3.500 E(SANI)=92.619 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-21883.156 grad(E)=47.345 E(BOND)=605.851 E(ANGL)=263.959 | | E(DIHE)=2020.984 E(IMPR)=408.252 E(VDW )=1146.191 E(ELEC)=-26426.484 | | E(HARM)=0.000 E(CDIH)=2.559 E(NOE )=3.566 E(SANI)=91.967 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-22185.784 grad(E)=7.035 E(BOND)=618.841 E(ANGL)=256.531 | | E(DIHE)=2022.350 E(IMPR)=96.206 E(VDW )=1148.034 E(ELEC)=-26426.319 | | E(HARM)=0.000 E(CDIH)=2.589 E(NOE )=3.512 E(SANI)=92.473 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-22206.627 grad(E)=5.459 E(BOND)=609.029 E(ANGL)=249.662 | | E(DIHE)=2022.284 E(IMPR)=93.155 E(VDW )=1147.306 E(ELEC)=-26426.545 | | E(HARM)=0.000 E(CDIH)=2.546 E(NOE )=3.525 E(SANI)=92.411 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-22231.586 grad(E)=6.364 E(BOND)=590.232 E(ANGL)=240.366 | | E(DIHE)=2022.127 E(IMPR)=99.200 E(VDW )=1145.423 E(ELEC)=-26427.190 | | E(HARM)=0.000 E(CDIH)=2.429 E(NOE )=3.567 E(SANI)=92.261 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-22255.232 grad(E)=6.289 E(BOND)=578.125 E(ANGL)=236.927 | | E(DIHE)=2022.002 E(IMPR)=96.073 E(VDW )=1142.729 E(ELEC)=-26429.207 | | E(HARM)=0.000 E(CDIH)=2.310 E(NOE )=3.646 E(SANI)=92.164 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-22258.925 grad(E)=4.284 E(BOND)=579.329 E(ANGL)=236.079 | | E(DIHE)=2022.027 E(IMPR)=90.744 E(VDW )=1143.410 E(ELEC)=-26428.663 | | E(HARM)=0.000 E(CDIH)=2.341 E(NOE )=3.623 E(SANI)=92.185 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-22275.029 grad(E)=4.755 E(BOND)=573.704 E(ANGL)=228.299 | | E(DIHE)=2021.995 E(IMPR)=91.000 E(VDW )=1142.282 E(ELEC)=-26430.422 | | E(HARM)=0.000 E(CDIH)=2.346 E(NOE )=3.666 E(SANI)=92.101 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-22276.753 grad(E)=6.605 E(BOND)=572.461 E(ANGL)=226.189 | | E(DIHE)=2021.986 E(IMPR)=93.925 E(VDW )=1141.803 E(ELEC)=-26431.217 | | E(HARM)=0.000 E(CDIH)=2.349 E(NOE )=3.686 E(SANI)=92.065 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-22284.125 grad(E)=6.260 E(BOND)=572.883 E(ANGL)=223.347 | | E(DIHE)=2021.820 E(IMPR)=94.084 E(VDW )=1140.170 E(ELEC)=-26434.466 | | E(HARM)=0.000 E(CDIH)=2.357 E(NOE )=3.764 E(SANI)=91.915 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-22287.992 grad(E)=3.132 E(BOND)=571.687 E(ANGL)=223.200 | | E(DIHE)=2021.877 E(IMPR)=89.706 E(VDW )=1140.747 E(ELEC)=-26433.264 | | E(HARM)=0.000 E(CDIH)=2.353 E(NOE )=3.734 E(SANI)=91.968 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-22292.228 grad(E)=2.422 E(BOND)=570.855 E(ANGL)=221.720 | | E(DIHE)=2021.851 E(IMPR)=88.768 E(VDW )=1140.408 E(ELEC)=-26433.843 | | E(HARM)=0.000 E(CDIH)=2.338 E(NOE )=3.748 E(SANI)=91.927 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-22296.661 grad(E)=3.015 E(BOND)=569.749 E(ANGL)=219.452 | | E(DIHE)=2021.791 E(IMPR)=90.142 E(VDW )=1139.594 E(ELEC)=-26435.300 | | E(HARM)=0.000 E(CDIH)=2.300 E(NOE )=3.784 E(SANI)=91.828 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-22304.136 grad(E)=2.868 E(BOND)=568.532 E(ANGL)=218.212 | | E(DIHE)=2021.803 E(IMPR)=89.373 E(VDW )=1138.046 E(ELEC)=-26437.876 | | E(HARM)=0.000 E(CDIH)=2.232 E(NOE )=3.838 E(SANI)=91.704 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22304.170 grad(E)=2.685 E(BOND)=568.508 E(ANGL)=218.145 | | E(DIHE)=2021.802 E(IMPR)=89.165 E(VDW )=1138.140 E(ELEC)=-26437.712 | | E(HARM)=0.000 E(CDIH)=2.237 E(NOE )=3.834 E(SANI)=91.711 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-22305.453 grad(E)=6.695 E(BOND)=567.772 E(ANGL)=216.732 | | E(DIHE)=2021.539 E(IMPR)=93.994 E(VDW )=1136.695 E(ELEC)=-26439.892 | | E(HARM)=0.000 E(CDIH)=2.231 E(NOE )=3.880 E(SANI)=91.596 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-22307.486 grad(E)=3.599 E(BOND)=567.901 E(ANGL)=217.131 | | E(DIHE)=2021.653 E(IMPR)=89.708 E(VDW )=1137.318 E(ELEC)=-26438.935 | | E(HARM)=0.000 E(CDIH)=2.233 E(NOE )=3.860 E(SANI)=91.645 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-22313.097 grad(E)=2.641 E(BOND)=567.202 E(ANGL)=215.860 | | E(DIHE)=2021.564 E(IMPR)=88.634 E(VDW )=1136.418 E(ELEC)=-26440.502 | | E(HARM)=0.000 E(CDIH)=2.236 E(NOE )=3.883 E(SANI)=91.608 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-22318.259 grad(E)=2.610 E(BOND)=567.844 E(ANGL)=215.263 | | E(DIHE)=2021.377 E(IMPR)=89.037 E(VDW )=1134.522 E(ELEC)=-26444.019 | | E(HARM)=0.000 E(CDIH)=2.241 E(NOE )=3.940 E(SANI)=91.536 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-22323.761 grad(E)=4.279 E(BOND)=567.904 E(ANGL)=214.162 | | E(DIHE)=2021.273 E(IMPR)=89.690 E(VDW )=1132.944 E(ELEC)=-26447.400 | | E(HARM)=0.000 E(CDIH)=2.232 E(NOE )=3.969 E(SANI)=91.465 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-22323.762 grad(E)=4.238 E(BOND)=567.895 E(ANGL)=214.164 | | E(DIHE)=2021.274 E(IMPR)=89.649 E(VDW )=1132.959 E(ELEC)=-26447.368 | | E(HARM)=0.000 E(CDIH)=2.232 E(NOE )=3.969 E(SANI)=91.466 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-22329.870 grad(E)=1.926 E(BOND)=568.954 E(ANGL)=214.423 | | E(DIHE)=2021.047 E(IMPR)=87.781 E(VDW )=1131.445 E(ELEC)=-26451.098 | | E(HARM)=0.000 E(CDIH)=2.227 E(NOE )=3.999 E(SANI)=91.351 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-22329.945 grad(E)=2.085 E(BOND)=569.206 E(ANGL)=214.623 | | E(DIHE)=2021.020 E(IMPR)=87.930 E(VDW )=1131.267 E(ELEC)=-26451.559 | | E(HARM)=0.000 E(CDIH)=2.226 E(NOE )=4.003 E(SANI)=91.338 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-22332.503 grad(E)=1.779 E(BOND)=569.085 E(ANGL)=214.228 | | E(DIHE)=2020.993 E(IMPR)=87.458 E(VDW )=1130.819 E(ELEC)=-26452.630 | | E(HARM)=0.000 E(CDIH)=2.219 E(NOE )=4.005 E(SANI)=91.319 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-22337.034 grad(E)=2.726 E(BOND)=569.881 E(ANGL)=214.281 | | E(DIHE)=2020.895 E(IMPR)=88.191 E(VDW )=1129.146 E(ELEC)=-26456.893 | | E(HARM)=0.000 E(CDIH)=2.192 E(NOE )=4.018 E(SANI)=91.254 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-22343.582 grad(E)=3.262 E(BOND)=571.008 E(ANGL)=214.165 | | E(DIHE)=2020.721 E(IMPR)=88.607 E(VDW )=1127.086 E(ELEC)=-26462.588 | | E(HARM)=0.000 E(CDIH)=2.196 E(NOE )=4.037 E(SANI)=91.185 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-22343.621 grad(E)=3.030 E(BOND)=570.861 E(ANGL)=214.094 | | E(DIHE)=2020.733 E(IMPR)=88.233 E(VDW )=1127.222 E(ELEC)=-26462.184 | | E(HARM)=0.000 E(CDIH)=2.196 E(NOE )=4.036 E(SANI)=91.190 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-22349.792 grad(E)=4.866 E(BOND)=571.294 E(ANGL)=213.214 | | E(DIHE)=2020.573 E(IMPR)=89.958 E(VDW )=1125.433 E(ELEC)=-26467.686 | | E(HARM)=0.000 E(CDIH)=2.225 E(NOE )=4.059 E(SANI)=91.140 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-22349.816 grad(E)=4.578 E(BOND)=571.223 E(ANGL)=213.204 | | E(DIHE)=2020.582 E(IMPR)=89.584 E(VDW )=1125.530 E(ELEC)=-26467.361 | | E(HARM)=0.000 E(CDIH)=2.223 E(NOE )=4.057 E(SANI)=91.142 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-22357.648 grad(E)=2.304 E(BOND)=572.044 E(ANGL)=213.562 | | E(DIHE)=2020.402 E(IMPR)=87.280 E(VDW )=1124.121 E(ELEC)=-26472.468 | | E(HARM)=0.000 E(CDIH)=2.258 E(NOE )=4.087 E(SANI)=91.066 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22358.235 grad(E)=2.630 E(BOND)=572.697 E(ANGL)=214.171 | | E(DIHE)=2020.340 E(IMPR)=87.758 E(VDW )=1123.681 E(ELEC)=-26474.293 | | E(HARM)=0.000 E(CDIH)=2.270 E(NOE )=4.099 E(SANI)=91.042 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-22362.893 grad(E)=2.239 E(BOND)=572.007 E(ANGL)=213.534 | | E(DIHE)=2020.188 E(IMPR)=87.319 E(VDW )=1123.209 E(ELEC)=-26476.507 | | E(HARM)=0.000 E(CDIH)=2.267 E(NOE )=4.114 E(SANI)=90.976 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-22367.911 grad(E)=4.107 E(BOND)=572.005 E(ANGL)=213.788 | | E(DIHE)=2019.812 E(IMPR)=89.177 E(VDW )=1122.254 E(ELEC)=-26482.181 | | E(HARM)=0.000 E(CDIH)=2.259 E(NOE )=4.157 E(SANI)=90.816 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-22364.913 grad(E)=7.699 E(BOND)=574.507 E(ANGL)=216.650 | | E(DIHE)=2019.717 E(IMPR)=95.046 E(VDW )=1121.555 E(ELEC)=-26489.512 | | E(HARM)=0.000 E(CDIH)=2.213 E(NOE )=4.217 E(SANI)=90.693 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-22372.101 grad(E)=2.447 E(BOND)=572.447 E(ANGL)=214.356 | | E(DIHE)=2019.767 E(IMPR)=87.650 E(VDW )=1121.861 E(ELEC)=-26485.362 | | E(HARM)=0.000 E(CDIH)=2.238 E(NOE )=4.181 E(SANI)=90.760 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-22374.700 grad(E)=2.029 E(BOND)=572.037 E(ANGL)=213.688 | | E(DIHE)=2019.740 E(IMPR)=87.165 E(VDW )=1121.766 E(ELEC)=-26486.245 | | E(HARM)=0.000 E(CDIH)=2.228 E(NOE )=4.188 E(SANI)=90.734 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-22379.173 grad(E)=2.432 E(BOND)=571.773 E(ANGL)=212.560 | | E(DIHE)=2019.644 E(IMPR)=87.900 E(VDW )=1121.569 E(ELEC)=-26489.667 | | E(HARM)=0.000 E(CDIH)=2.192 E(NOE )=4.216 E(SANI)=90.641 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-22381.228 grad(E)=4.491 E(BOND)=571.620 E(ANGL)=211.740 | | E(DIHE)=2019.691 E(IMPR)=90.379 E(VDW )=1121.533 E(ELEC)=-26493.176 | | E(HARM)=0.000 E(CDIH)=2.168 E(NOE )=4.238 E(SANI)=90.580 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-22383.264 grad(E)=2.476 E(BOND)=571.311 E(ANGL)=211.594 | | E(DIHE)=2019.668 E(IMPR)=87.389 E(VDW )=1121.493 E(ELEC)=-26491.728 | | E(HARM)=0.000 E(CDIH)=2.177 E(NOE )=4.228 E(SANI)=90.603 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-22383.291 grad(E)=5.477 E(BOND)=570.461 E(ANGL)=210.729 | | E(DIHE)=2019.671 E(IMPR)=91.277 E(VDW )=1121.567 E(ELEC)=-26493.972 | | E(HARM)=0.000 E(CDIH)=2.187 E(NOE )=4.234 E(SANI)=90.555 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22385.316 grad(E)=2.505 E(BOND)=570.758 E(ANGL)=210.982 | | E(DIHE)=2019.668 E(IMPR)=87.630 E(VDW )=1121.510 E(ELEC)=-26492.855 | | E(HARM)=0.000 E(CDIH)=2.182 E(NOE )=4.231 E(SANI)=90.578 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0000 ----------------------- | Etotal =-22388.632 grad(E)=1.737 E(BOND)=569.911 E(ANGL)=210.306 | | E(DIHE)=2019.544 E(IMPR)=86.924 E(VDW )=1121.565 E(ELEC)=-26493.853 | | E(HARM)=0.000 E(CDIH)=2.197 E(NOE )=4.230 E(SANI)=90.544 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-22390.655 grad(E)=1.879 E(BOND)=569.284 E(ANGL)=210.214 | | E(DIHE)=2019.358 E(IMPR)=87.251 E(VDW )=1121.742 E(ELEC)=-26495.447 | | E(HARM)=0.000 E(CDIH)=2.224 E(NOE )=4.229 E(SANI)=90.491 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0001 ----------------------- | Etotal =-22395.047 grad(E)=1.859 E(BOND)=568.201 E(ANGL)=209.336 | | E(DIHE)=2019.221 E(IMPR)=86.697 E(VDW )=1121.879 E(ELEC)=-26497.293 | | E(HARM)=0.000 E(CDIH)=2.231 E(NOE )=4.212 E(SANI)=90.468 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-22396.593 grad(E)=3.175 E(BOND)=567.866 E(ANGL)=209.332 | | E(DIHE)=2019.086 E(IMPR)=87.333 E(VDW )=1122.120 E(ELEC)=-26499.213 | | E(HARM)=0.000 E(CDIH)=2.239 E(NOE )=4.195 E(SANI)=90.448 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0001 ----------------------- | Etotal =-22394.664 grad(E)=6.190 E(BOND)=568.585 E(ANGL)=210.556 | | E(DIHE)=2018.605 E(IMPR)=91.296 E(VDW )=1122.887 E(ELEC)=-26503.384 | | E(HARM)=0.000 E(CDIH)=2.254 E(NOE )=4.161 E(SANI)=90.376 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-22399.147 grad(E)=2.022 E(BOND)=567.809 E(ANGL)=209.462 | | E(DIHE)=2018.876 E(IMPR)=86.472 E(VDW )=1122.401 E(ELEC)=-26501.008 | | E(HARM)=0.000 E(CDIH)=2.246 E(NOE )=4.180 E(SANI)=90.415 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0000 ----------------------- | Etotal =-22400.905 grad(E)=1.639 E(BOND)=567.504 E(ANGL)=209.148 | | E(DIHE)=2018.859 E(IMPR)=86.073 E(VDW )=1122.510 E(ELEC)=-26501.833 | | E(HARM)=0.000 E(CDIH)=2.239 E(NOE )=4.169 E(SANI)=90.426 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-22403.261 grad(E)=2.102 E(BOND)=567.203 E(ANGL)=209.015 | | E(DIHE)=2018.813 E(IMPR)=86.365 E(VDW )=1122.923 E(ELEC)=-26504.400 | | E(HARM)=0.000 E(CDIH)=2.222 E(NOE )=4.134 E(SANI)=90.463 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-22403.987 grad(E)=4.271 E(BOND)=567.202 E(ANGL)=209.367 | | E(DIHE)=2018.716 E(IMPR)=88.205 E(VDW )=1123.680 E(ELEC)=-26507.996 | | E(HARM)=0.000 E(CDIH)=2.212 E(NOE )=4.082 E(SANI)=90.543 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-22405.518 grad(E)=2.190 E(BOND)=566.984 E(ANGL)=208.942 | | E(DIHE)=2018.758 E(IMPR)=86.030 E(VDW )=1123.314 E(ELEC)=-26506.372 | | E(HARM)=0.000 E(CDIH)=2.216 E(NOE )=4.105 E(SANI)=90.506 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-22406.640 grad(E)=2.889 E(BOND)=566.690 E(ANGL)=208.799 | | E(DIHE)=2018.603 E(IMPR)=86.732 E(VDW )=1123.776 E(ELEC)=-26508.079 | | E(HARM)=0.000 E(CDIH)=2.224 E(NOE )=4.077 E(SANI)=90.538 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-22407.019 grad(E)=1.821 E(BOND)=566.732 E(ANGL)=208.783 | | E(DIHE)=2018.654 E(IMPR)=85.870 E(VDW )=1123.615 E(ELEC)=-26507.508 | | E(HARM)=0.000 E(CDIH)=2.221 E(NOE )=4.086 E(SANI)=90.527 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0000 ----------------------- | Etotal =-22408.804 grad(E)=1.465 E(BOND)=566.345 E(ANGL)=208.321 | | E(DIHE)=2018.582 E(IMPR)=85.633 E(VDW )=1123.797 E(ELEC)=-26508.326 | | E(HARM)=0.000 E(CDIH)=2.227 E(NOE )=4.072 E(SANI)=90.545 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-22411.224 grad(E)=1.615 E(BOND)=566.074 E(ANGL)=208.011 | | E(DIHE)=2018.370 E(IMPR)=85.876 E(VDW )=1124.456 E(ELEC)=-26510.894 | | E(HARM)=0.000 E(CDIH)=2.247 E(NOE )=4.031 E(SANI)=90.605 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-22414.443 grad(E)=2.546 E(BOND)=565.565 E(ANGL)=206.864 | | E(DIHE)=2018.122 E(IMPR)=86.720 E(VDW )=1125.163 E(ELEC)=-26513.716 | | E(HARM)=0.000 E(CDIH)=2.220 E(NOE )=3.994 E(SANI)=90.626 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-22414.443 grad(E)=2.531 E(BOND)=565.565 E(ANGL)=206.866 | | E(DIHE)=2018.123 E(IMPR)=86.703 E(VDW )=1125.158 E(ELEC)=-26513.699 | | E(HARM)=0.000 E(CDIH)=2.221 E(NOE )=3.994 E(SANI)=90.625 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-22416.167 grad(E)=3.545 E(BOND)=565.729 E(ANGL)=206.569 | | E(DIHE)=2018.056 E(IMPR)=87.476 E(VDW )=1125.977 E(ELEC)=-26516.754 | | E(HARM)=0.000 E(CDIH)=2.190 E(NOE )=3.961 E(SANI)=90.630 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-22416.641 grad(E)=2.315 E(BOND)=565.561 E(ANGL)=206.512 | | E(DIHE)=2018.076 E(IMPR)=86.495 E(VDW )=1125.702 E(ELEC)=-26515.786 | | E(HARM)=0.000 E(CDIH)=2.199 E(NOE )=3.971 E(SANI)=90.628 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0000 ----------------------- | Etotal =-22419.181 grad(E)=1.481 E(BOND)=565.537 E(ANGL)=206.194 | | E(DIHE)=2017.963 E(IMPR)=85.838 E(VDW )=1126.202 E(ELEC)=-26517.646 | | E(HARM)=0.000 E(CDIH)=2.193 E(NOE )=3.955 E(SANI)=90.585 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-22419.638 grad(E)=1.847 E(BOND)=565.685 E(ANGL)=206.181 | | E(DIHE)=2017.892 E(IMPR)=86.202 E(VDW )=1126.547 E(ELEC)=-26518.837 | | E(HARM)=0.000 E(CDIH)=2.189 E(NOE )=3.946 E(SANI)=90.558 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-22422.399 grad(E)=1.699 E(BOND)=565.584 E(ANGL)=205.758 | | E(DIHE)=2017.791 E(IMPR)=85.760 E(VDW )=1127.126 E(ELEC)=-26521.045 | | E(HARM)=0.000 E(CDIH)=2.201 E(NOE )=3.933 E(SANI)=90.492 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-22423.235 grad(E)=2.720 E(BOND)=565.870 E(ANGL)=205.812 | | E(DIHE)=2017.702 E(IMPR)=86.196 E(VDW )=1127.711 E(ELEC)=-26523.094 | | E(HARM)=0.000 E(CDIH)=2.212 E(NOE )=3.923 E(SANI)=90.433 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-22423.456 grad(E)=3.797 E(BOND)=567.157 E(ANGL)=206.934 | | E(DIHE)=2017.665 E(IMPR)=87.089 E(VDW )=1128.927 E(ELEC)=-26527.746 | | E(HARM)=0.000 E(CDIH)=2.227 E(NOE )=3.902 E(SANI)=90.389 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-22425.090 grad(E)=1.519 E(BOND)=566.345 E(ANGL)=206.117 | | E(DIHE)=2017.680 E(IMPR)=85.409 E(VDW )=1128.314 E(ELEC)=-26525.497 | | E(HARM)=0.000 E(CDIH)=2.219 E(NOE )=3.912 E(SANI)=90.410 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0000 ----------------------- | Etotal =-22426.089 grad(E)=1.341 E(BOND)=566.337 E(ANGL)=206.069 | | E(DIHE)=2017.653 E(IMPR)=85.217 E(VDW )=1128.459 E(ELEC)=-26526.368 | | E(HARM)=0.000 E(CDIH)=2.219 E(NOE )=3.909 E(SANI)=90.418 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-22428.846 grad(E)=1.590 E(BOND)=567.146 E(ANGL)=206.985 | | E(DIHE)=2017.499 E(IMPR)=85.092 E(VDW )=1129.421 E(ELEC)=-26531.569 | | E(HARM)=0.000 E(CDIH)=2.214 E(NOE )=3.893 E(SANI)=90.474 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-22427.635 grad(E)=6.107 E(BOND)=568.165 E(ANGL)=207.108 | | E(DIHE)=2017.460 E(IMPR)=90.064 E(VDW )=1130.635 E(ELEC)=-26537.671 | | E(HARM)=0.000 E(CDIH)=2.181 E(NOE )=3.873 E(SANI)=90.549 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-22430.464 grad(E)=2.518 E(BOND)=567.394 E(ANGL)=206.820 | | E(DIHE)=2017.480 E(IMPR)=85.538 E(VDW )=1129.915 E(ELEC)=-26534.199 | | E(HARM)=0.000 E(CDIH)=2.199 E(NOE )=3.883 E(SANI)=90.505 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0000 ----------------------- | Etotal =-22432.826 grad(E)=1.580 E(BOND)=567.717 E(ANGL)=206.591 | | E(DIHE)=2017.438 E(IMPR)=84.987 E(VDW )=1130.431 E(ELEC)=-26536.575 | | E(HARM)=0.000 E(CDIH)=2.185 E(NOE )=3.874 E(SANI)=90.528 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22433.460 grad(E)=1.897 E(BOND)=568.252 E(ANGL)=206.679 | | E(DIHE)=2017.406 E(IMPR)=85.307 E(VDW )=1130.904 E(ELEC)=-26538.596 | | E(HARM)=0.000 E(CDIH)=2.172 E(NOE )=3.866 E(SANI)=90.549 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-22435.660 grad(E)=1.288 E(BOND)=568.665 E(ANGL)=206.348 | | E(DIHE)=2017.359 E(IMPR)=84.881 E(VDW )=1131.443 E(ELEC)=-26540.906 | | E(HARM)=0.000 E(CDIH)=2.170 E(NOE )=3.856 E(SANI)=90.525 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-22435.926 grad(E)=1.617 E(BOND)=568.988 E(ANGL)=206.303 | | E(DIHE)=2017.337 E(IMPR)=85.222 E(VDW )=1131.723 E(ELEC)=-26542.034 | | E(HARM)=0.000 E(CDIH)=2.169 E(NOE )=3.851 E(SANI)=90.514 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-22438.249 grad(E)=1.417 E(BOND)=569.243 E(ANGL)=205.820 | | E(DIHE)=2017.257 E(IMPR)=85.023 E(VDW )=1132.262 E(ELEC)=-26544.290 | | E(HARM)=0.000 E(CDIH)=2.187 E(NOE )=3.838 E(SANI)=90.412 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-22438.526 grad(E)=1.900 E(BOND)=569.567 E(ANGL)=205.824 | | E(DIHE)=2017.221 E(IMPR)=85.310 E(VDW )=1132.543 E(ELEC)=-26545.381 | | E(HARM)=0.000 E(CDIH)=2.195 E(NOE )=3.832 E(SANI)=90.363 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0001 ----------------------- | Etotal =-22436.041 grad(E)=5.196 E(BOND)=570.577 E(ANGL)=206.532 | | E(DIHE)=2016.913 E(IMPR)=88.978 E(VDW )=1133.463 E(ELEC)=-26548.685 | | E(HARM)=0.000 E(CDIH)=2.226 E(NOE )=3.817 E(SANI)=90.137 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-22439.406 grad(E)=1.342 E(BOND)=569.777 E(ANGL)=205.877 | | E(DIHE)=2017.115 E(IMPR)=85.168 E(VDW )=1132.840 E(ELEC)=-26546.501 | | E(HARM)=0.000 E(CDIH)=2.206 E(NOE )=3.826 E(SANI)=90.286 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0000 ----------------------- | Etotal =-22440.171 grad(E)=1.179 E(BOND)=569.707 E(ANGL)=205.789 | | E(DIHE)=2017.084 E(IMPR)=85.059 E(VDW )=1132.947 E(ELEC)=-26547.037 | | E(HARM)=0.000 E(CDIH)=2.204 E(NOE )=3.822 E(SANI)=90.254 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-22442.085 grad(E)=1.474 E(BOND)=569.955 E(ANGL)=206.111 | | E(DIHE)=2016.922 E(IMPR)=85.212 E(VDW )=1133.592 E(ELEC)=-26549.960 | | E(HARM)=0.000 E(CDIH)=2.196 E(NOE )=3.800 E(SANI)=90.085 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-22441.673 grad(E)=4.920 E(BOND)=570.188 E(ANGL)=206.278 | | E(DIHE)=2016.808 E(IMPR)=88.056 E(VDW )=1134.581 E(ELEC)=-26553.466 | | E(HARM)=0.000 E(CDIH)=2.199 E(NOE )=3.778 E(SANI)=89.905 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-22443.328 grad(E)=2.196 E(BOND)=569.955 E(ANGL)=206.056 | | E(DIHE)=2016.867 E(IMPR)=85.362 E(VDW )=1134.033 E(ELEC)=-26551.590 | | E(HARM)=0.000 E(CDIH)=2.198 E(NOE )=3.789 E(SANI)=90.001 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0000 ----------------------- | Etotal =-22445.157 grad(E)=1.432 E(BOND)=569.927 E(ANGL)=205.929 | | E(DIHE)=2016.761 E(IMPR)=85.119 E(VDW )=1134.527 E(ELEC)=-26553.321 | | E(HARM)=0.000 E(CDIH)=2.205 E(NOE )=3.781 E(SANI)=89.914 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-22445.678 grad(E)=1.766 E(BOND)=570.081 E(ANGL)=206.047 | | E(DIHE)=2016.671 E(IMPR)=85.564 E(VDW )=1134.993 E(ELEC)=-26554.857 | | E(HARM)=0.000 E(CDIH)=2.212 E(NOE )=3.774 E(SANI)=89.838 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0001 ----------------------- | Etotal =-22447.731 grad(E)=1.167 E(BOND)=570.103 E(ANGL)=206.033 | | E(DIHE)=2016.516 E(IMPR)=85.062 E(VDW )=1135.694 E(ELEC)=-26556.896 | | E(HARM)=0.000 E(CDIH)=2.230 E(NOE )=3.767 E(SANI)=89.760 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-22448.083 grad(E)=1.455 E(BOND)=570.260 E(ANGL)=206.204 | | E(DIHE)=2016.423 E(IMPR)=85.318 E(VDW )=1136.151 E(ELEC)=-26558.155 | | E(HARM)=0.000 E(CDIH)=2.242 E(NOE )=3.763 E(SANI)=89.713 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0001 ----------------------- | Etotal =-22450.319 grad(E)=1.357 E(BOND)=569.883 E(ANGL)=206.142 | | E(DIHE)=2016.273 E(IMPR)=85.117 E(VDW )=1136.857 E(ELEC)=-26560.291 | | E(HARM)=0.000 E(CDIH)=2.263 E(NOE )=3.761 E(SANI)=89.677 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-22450.793 grad(E)=2.014 E(BOND)=569.880 E(ANGL)=206.415 | | E(DIHE)=2016.170 E(IMPR)=85.476 E(VDW )=1137.398 E(ELEC)=-26561.824 | | E(HARM)=0.000 E(CDIH)=2.278 E(NOE )=3.760 E(SANI)=89.653 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-22448.521 grad(E)=5.208 E(BOND)=570.074 E(ANGL)=207.439 | | E(DIHE)=2016.012 E(IMPR)=88.555 E(VDW )=1138.703 E(ELEC)=-26564.995 | | E(HARM)=0.000 E(CDIH)=2.301 E(NOE )=3.760 E(SANI)=89.631 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-22451.748 grad(E)=1.383 E(BOND)=569.815 E(ANGL)=206.619 | | E(DIHE)=2016.112 E(IMPR)=85.120 E(VDW )=1137.839 E(ELEC)=-26562.943 | | E(HARM)=0.000 E(CDIH)=2.286 E(NOE )=3.760 E(SANI)=89.644 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0000 ----------------------- | Etotal =-22452.512 grad(E)=1.172 E(BOND)=569.596 E(ANGL)=206.522 | | E(DIHE)=2016.095 E(IMPR)=84.934 E(VDW )=1138.033 E(ELEC)=-26563.371 | | E(HARM)=0.000 E(CDIH)=2.286 E(NOE )=3.760 E(SANI)=89.635 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-22453.923 grad(E)=1.367 E(BOND)=569.087 E(ANGL)=206.600 | | E(DIHE)=2016.029 E(IMPR)=84.977 E(VDW )=1138.879 E(ELEC)=-26565.142 | | E(HARM)=0.000 E(CDIH)=2.288 E(NOE )=3.763 E(SANI)=89.596 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0001 ----------------------- | Etotal =-22452.537 grad(E)=4.687 E(BOND)=568.588 E(ANGL)=206.718 | | E(DIHE)=2015.759 E(IMPR)=87.973 E(VDW )=1139.941 E(ELEC)=-26567.042 | | E(HARM)=0.000 E(CDIH)=2.300 E(NOE )=3.777 E(SANI)=89.449 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-22454.720 grad(E)=1.626 E(BOND)=568.776 E(ANGL)=206.492 | | E(DIHE)=2015.926 E(IMPR)=85.078 E(VDW )=1139.267 E(ELEC)=-26565.859 | | E(HARM)=0.000 E(CDIH)=2.293 E(NOE )=3.768 E(SANI)=89.540 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0000 ----------------------- | Etotal =-22455.844 grad(E)=1.112 E(BOND)=568.439 E(ANGL)=206.300 | | E(DIHE)=2015.893 E(IMPR)=84.933 E(VDW )=1139.632 E(ELEC)=-26566.598 | | E(HARM)=0.000 E(CDIH)=2.294 E(NOE )=3.774 E(SANI)=89.489 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-22456.073 grad(E)=1.423 E(BOND)=568.291 E(ANGL)=206.277 | | E(DIHE)=2015.871 E(IMPR)=85.179 E(VDW )=1139.896 E(ELEC)=-26567.115 | | E(HARM)=0.000 E(CDIH)=2.295 E(NOE )=3.779 E(SANI)=89.454 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0001 ----------------------- | Etotal =-22457.357 grad(E)=0.969 E(BOND)=568.042 E(ANGL)=206.202 | | E(DIHE)=2015.802 E(IMPR)=84.873 E(VDW )=1140.372 E(ELEC)=-26568.125 | | E(HARM)=0.000 E(CDIH)=2.298 E(NOE )=3.794 E(SANI)=89.384 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-22457.465 grad(E)=1.162 E(BOND)=568.004 E(ANGL)=206.248 | | E(DIHE)=2015.776 E(IMPR)=85.002 E(VDW )=1140.563 E(ELEC)=-26568.515 | | E(HARM)=0.000 E(CDIH)=2.299 E(NOE )=3.800 E(SANI)=89.358 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-22458.710 grad(E)=1.245 E(BOND)=567.847 E(ANGL)=206.153 | | E(DIHE)=2015.731 E(IMPR)=84.814 E(VDW )=1140.938 E(ELEC)=-26569.636 | | E(HARM)=0.000 E(CDIH)=2.299 E(NOE )=3.822 E(SANI)=89.322 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-22458.968 grad(E)=1.889 E(BOND)=567.867 E(ANGL)=206.251 | | E(DIHE)=2015.700 E(IMPR)=84.990 E(VDW )=1141.217 E(ELEC)=-26570.429 | | E(HARM)=0.000 E(CDIH)=2.299 E(NOE )=3.839 E(SANI)=89.297 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-22459.322 grad(E)=2.292 E(BOND)=568.277 E(ANGL)=206.747 | | E(DIHE)=2015.583 E(IMPR)=85.412 E(VDW )=1141.902 E(ELEC)=-26572.673 | | E(HARM)=0.000 E(CDIH)=2.298 E(NOE )=3.883 E(SANI)=89.248 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-22459.819 grad(E)=1.091 E(BOND)=568.029 E(ANGL)=206.448 | | E(DIHE)=2015.633 E(IMPR)=84.744 E(VDW )=1141.598 E(ELEC)=-26571.701 | | E(HARM)=0.000 E(CDIH)=2.298 E(NOE )=3.863 E(SANI)=89.269 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0000 ----------------------- | Etotal =-22460.285 grad(E)=0.973 E(BOND)=568.032 E(ANGL)=206.392 | | E(DIHE)=2015.588 E(IMPR)=84.686 E(VDW )=1141.710 E(ELEC)=-26572.129 | | E(HARM)=0.000 E(CDIH)=2.298 E(NOE )=3.872 E(SANI)=89.266 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-22461.500 grad(E)=1.299 E(BOND)=568.392 E(ANGL)=206.565 | | E(DIHE)=2015.340 E(IMPR)=84.905 E(VDW )=1142.382 E(ELEC)=-26574.554 | | E(HARM)=0.000 E(CDIH)=2.297 E(NOE )=3.921 E(SANI)=89.253 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-22461.629 grad(E)=3.026 E(BOND)=569.009 E(ANGL)=206.959 | | E(DIHE)=2015.268 E(IMPR)=85.984 E(VDW )=1143.160 E(ELEC)=-26577.601 | | E(HARM)=0.000 E(CDIH)=2.298 E(NOE )=3.973 E(SANI)=89.321 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-22462.373 grad(E)=1.505 E(BOND)=568.624 E(ANGL)=206.646 | | E(DIHE)=2015.301 E(IMPR)=84.886 E(VDW )=1142.776 E(ELEC)=-26576.139 | | E(HARM)=0.000 E(CDIH)=2.297 E(NOE )=3.948 E(SANI)=89.288 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0000 ----------------------- | Etotal =-22463.193 grad(E)=1.418 E(BOND)=568.851 E(ANGL)=206.593 | | E(DIHE)=2015.206 E(IMPR)=85.050 E(VDW )=1143.203 E(ELEC)=-26577.698 | | E(HARM)=0.000 E(CDIH)=2.306 E(NOE )=3.976 E(SANI)=89.320 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-22463.196 grad(E)=1.341 E(BOND)=568.833 E(ANGL)=206.590 | | E(DIHE)=2015.211 E(IMPR)=85.000 E(VDW )=1143.178 E(ELEC)=-26577.607 | | E(HARM)=0.000 E(CDIH)=2.306 E(NOE )=3.974 E(SANI)=89.318 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0000 ----------------------- | Etotal =-22464.265 grad(E)=1.019 E(BOND)=568.900 E(ANGL)=206.407 | | E(DIHE)=2015.179 E(IMPR)=84.824 E(VDW )=1143.489 E(ELEC)=-26578.729 | | E(HARM)=0.000 E(CDIH)=2.314 E(NOE )=3.991 E(SANI)=89.360 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-22465.084 grad(E)=1.212 E(BOND)=569.343 E(ANGL)=206.442 | | E(DIHE)=2015.123 E(IMPR)=84.972 E(VDW )=1144.126 E(ELEC)=-26580.891 | | E(HARM)=0.000 E(CDIH)=2.331 E(NOE )=4.026 E(SANI)=89.445 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0001 ----------------------- | Etotal =-22465.260 grad(E)=3.476 E(BOND)=569.589 E(ANGL)=206.280 | | E(DIHE)=2014.915 E(IMPR)=86.352 E(VDW )=1144.880 E(ELEC)=-26583.231 | | E(HARM)=0.000 E(CDIH)=2.332 E(NOE )=4.056 E(SANI)=89.566 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-22465.879 grad(E)=1.808 E(BOND)=569.406 E(ANGL)=206.281 | | E(DIHE)=2015.011 E(IMPR)=85.158 E(VDW )=1144.518 E(ELEC)=-26582.135 | | E(HARM)=0.000 E(CDIH)=2.332 E(NOE )=4.042 E(SANI)=89.509 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0000 ----------------------- | Etotal =-22467.068 grad(E)=1.107 E(BOND)=569.515 E(ANGL)=206.204 | | E(DIHE)=2014.877 E(IMPR)=84.834 E(VDW )=1144.928 E(ELEC)=-26583.377 | | E(HARM)=0.000 E(CDIH)=2.330 E(NOE )=4.055 E(SANI)=89.565 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-22467.451 grad(E)=1.132 E(BOND)=569.794 E(ANGL)=206.347 | | E(DIHE)=2014.749 E(IMPR)=84.876 E(VDW )=1145.348 E(ELEC)=-26584.585 | | E(HARM)=0.000 E(CDIH)=2.329 E(NOE )=4.069 E(SANI)=89.622 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-22468.304 grad(E)=0.906 E(BOND)=569.896 E(ANGL)=206.196 | | E(DIHE)=2014.706 E(IMPR)=84.731 E(VDW )=1145.622 E(ELEC)=-26585.493 | | E(HARM)=0.000 E(CDIH)=2.328 E(NOE )=4.073 E(SANI)=89.637 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-22468.638 grad(E)=1.283 E(BOND)=570.103 E(ANGL)=206.141 | | E(DIHE)=2014.659 E(IMPR)=84.973 E(VDW )=1145.945 E(ELEC)=-26586.518 | | E(HARM)=0.000 E(CDIH)=2.326 E(NOE )=4.078 E(SANI)=89.655 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-22469.863 grad(E)=1.147 E(BOND)=570.603 E(ANGL)=206.069 | | E(DIHE)=2014.617 E(IMPR)=84.680 E(VDW )=1146.596 E(ELEC)=-26588.510 | | E(HARM)=0.000 E(CDIH)=2.330 E(NOE )=4.077 E(SANI)=89.677 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-22469.864 grad(E)=1.179 E(BOND)=570.627 E(ANGL)=206.076 | | E(DIHE)=2014.616 E(IMPR)=84.690 E(VDW )=1146.618 E(ELEC)=-26588.576 | | E(HARM)=0.000 E(CDIH)=2.330 E(NOE )=4.077 E(SANI)=89.677 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-22469.137 grad(E)=3.505 E(BOND)=571.046 E(ANGL)=206.108 | | E(DIHE)=2014.592 E(IMPR)=86.416 E(VDW )=1147.203 E(ELEC)=-26590.632 | | E(HARM)=0.000 E(CDIH)=2.341 E(NOE )=4.069 E(SANI)=89.719 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-22470.235 grad(E)=1.162 E(BOND)=570.751 E(ANGL)=206.051 | | E(DIHE)=2014.606 E(IMPR)=84.758 E(VDW )=1146.829 E(ELEC)=-26589.332 | | E(HARM)=0.000 E(CDIH)=2.334 E(NOE )=4.074 E(SANI)=89.693 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0000 ----------------------- | Etotal =-22470.865 grad(E)=0.953 E(BOND)=570.774 E(ANGL)=206.006 | | E(DIHE)=2014.578 E(IMPR)=84.666 E(VDW )=1147.037 E(ELEC)=-26590.049 | | E(HARM)=0.000 E(CDIH)=2.340 E(NOE )=4.069 E(SANI)=89.715 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-22471.729 grad(E)=0.994 E(BOND)=571.157 E(ANGL)=206.297 | | E(DIHE)=2014.495 E(IMPR)=84.718 E(VDW )=1147.730 E(ELEC)=-26592.326 | | E(HARM)=0.000 E(CDIH)=2.357 E(NOE )=4.054 E(SANI)=89.790 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-22472.956 grad(E)=1.116 E(BOND)=571.013 E(ANGL)=206.529 | | E(DIHE)=2014.385 E(IMPR)=84.751 E(VDW )=1148.408 E(ELEC)=-26594.278 | | E(HARM)=0.000 E(CDIH)=2.336 E(NOE )=4.041 E(SANI)=89.859 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-22473.002 grad(E)=1.325 E(BOND)=571.031 E(ANGL)=206.650 | | E(DIHE)=2014.360 E(IMPR)=84.874 E(VDW )=1148.574 E(ELEC)=-26594.737 | | E(HARM)=0.000 E(CDIH)=2.331 E(NOE )=4.038 E(SANI)=89.876 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0001 ----------------------- | Etotal =-22472.967 grad(E)=2.955 E(BOND)=571.031 E(ANGL)=207.093 | | E(DIHE)=2014.331 E(IMPR)=85.763 E(VDW )=1149.486 E(ELEC)=-26596.972 | | E(HARM)=0.000 E(CDIH)=2.306 E(NOE )=4.026 E(SANI)=89.969 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-22473.630 grad(E)=1.365 E(BOND)=570.969 E(ANGL)=206.792 | | E(DIHE)=2014.345 E(IMPR)=84.817 E(VDW )=1149.016 E(ELEC)=-26595.840 | | E(HARM)=0.000 E(CDIH)=2.318 E(NOE )=4.032 E(SANI)=89.921 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0000 ----------------------- | Etotal =-22474.394 grad(E)=0.972 E(BOND)=570.858 E(ANGL)=206.793 | | E(DIHE)=2014.304 E(IMPR)=84.662 E(VDW )=1149.510 E(ELEC)=-26596.816 | | E(HARM)=0.000 E(CDIH)=2.314 E(NOE )=4.029 E(SANI)=89.952 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-22474.433 grad(E)=1.134 E(BOND)=570.846 E(ANGL)=206.816 | | E(DIHE)=2014.293 E(IMPR)=84.748 E(VDW )=1149.651 E(ELEC)=-26597.089 | | E(HARM)=0.000 E(CDIH)=2.313 E(NOE )=4.028 E(SANI)=89.961 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-22475.265 grad(E)=0.907 E(BOND)=570.663 E(ANGL)=206.618 | | E(DIHE)=2014.254 E(IMPR)=84.589 E(VDW )=1150.098 E(ELEC)=-26597.815 | | E(HARM)=0.000 E(CDIH)=2.321 E(NOE )=4.027 E(SANI)=89.978 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-22475.692 grad(E)=1.287 E(BOND)=570.580 E(ANGL)=206.572 | | E(DIHE)=2014.205 E(IMPR)=84.672 E(VDW )=1150.742 E(ELEC)=-26598.824 | | E(HARM)=0.000 E(CDIH)=2.333 E(NOE )=4.027 E(SANI)=90.003 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0001 ----------------------- | Etotal =-22474.314 grad(E)=3.960 E(BOND)=570.402 E(ANGL)=206.756 | | E(DIHE)=2014.204 E(IMPR)=86.552 E(VDW )=1151.882 E(ELEC)=-26600.553 | | E(HARM)=0.000 E(CDIH)=2.343 E(NOE )=4.028 E(SANI)=90.071 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-22476.099 grad(E)=1.064 E(BOND)=570.466 E(ANGL)=206.559 | | E(DIHE)=2014.204 E(IMPR)=84.566 E(VDW )=1151.103 E(ELEC)=-26599.383 | | E(HARM)=0.000 E(CDIH)=2.336 E(NOE )=4.027 E(SANI)=90.024 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0000 ----------------------- | Etotal =-22476.562 grad(E)=0.926 E(BOND)=570.292 E(ANGL)=206.509 | | E(DIHE)=2014.166 E(IMPR)=84.533 E(VDW )=1151.349 E(ELEC)=-26599.807 | | E(HARM)=0.000 E(CDIH)=2.338 E(NOE )=4.029 E(SANI)=90.030 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-22477.460 grad(E)=1.134 E(BOND)=569.831 E(ANGL)=206.660 | | E(DIHE)=2014.007 E(IMPR)=84.791 E(VDW )=1152.453 E(ELEC)=-26601.639 | | E(HARM)=0.000 E(CDIH)=2.345 E(NOE )=4.037 E(SANI)=90.056 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0001 ----------------------- | Etotal =-22477.929 grad(E)=1.988 E(BOND)=569.615 E(ANGL)=206.917 | | E(DIHE)=2013.907 E(IMPR)=85.499 E(VDW )=1153.962 E(ELEC)=-26604.300 | | E(HARM)=0.000 E(CDIH)=2.345 E(NOE )=4.053 E(SANI)=90.072 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-22478.282 grad(E)=1.184 E(BOND)=569.637 E(ANGL)=206.745 | | E(DIHE)=2013.946 E(IMPR)=84.827 E(VDW )=1153.354 E(ELEC)=-26603.247 | | E(HARM)=0.000 E(CDIH)=2.345 E(NOE )=4.047 E(SANI)=90.065 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-22478.712 grad(E)=2.076 E(BOND)=569.629 E(ANGL)=206.714 | | E(DIHE)=2013.931 E(IMPR)=85.394 E(VDW )=1154.317 E(ELEC)=-26605.170 | | E(HARM)=0.000 E(CDIH)=2.341 E(NOE )=4.058 E(SANI)=90.074 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-22478.839 grad(E)=1.401 E(BOND)=569.604 E(ANGL)=206.687 | | E(DIHE)=2013.935 E(IMPR)=85.015 E(VDW )=1154.003 E(ELEC)=-26604.550 | | E(HARM)=0.000 E(CDIH)=2.342 E(NOE )=4.054 E(SANI)=90.071 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0000 ----------------------- | Etotal =-22479.596 grad(E)=0.830 E(BOND)=569.699 E(ANGL)=206.679 | | E(DIHE)=2013.915 E(IMPR)=84.825 E(VDW )=1154.682 E(ELEC)=-26605.870 | | E(HARM)=0.000 E(CDIH)=2.339 E(NOE )=4.062 E(SANI)=90.074 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-22479.708 grad(E)=0.906 E(BOND)=569.810 E(ANGL)=206.753 | | E(DIHE)=2013.905 E(IMPR)=84.886 E(VDW )=1155.069 E(ELEC)=-26606.610 | | E(HARM)=0.000 E(CDIH)=2.337 E(NOE )=4.066 E(SANI)=90.076 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-22480.244 grad(E)=0.794 E(BOND)=569.852 E(ANGL)=206.627 | | E(DIHE)=2013.873 E(IMPR)=84.830 E(VDW )=1155.448 E(ELEC)=-26607.354 | | E(HARM)=0.000 E(CDIH)=2.332 E(NOE )=4.068 E(SANI)=90.081 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0002 ----------------------- | Etotal =-22481.111 grad(E)=1.037 E(BOND)=570.330 E(ANGL)=206.582 | | E(DIHE)=2013.761 E(IMPR)=84.936 E(VDW )=1156.877 E(ELEC)=-26610.086 | | E(HARM)=0.000 E(CDIH)=2.312 E(NOE )=4.075 E(SANI)=90.102 | ------------------------------------------------------------------------------- NBONDS: found 801278 intra-atom interactions --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-22480.014 grad(E)=3.889 E(BOND)=570.715 E(ANGL)=206.859 | | E(DIHE)=2013.733 E(IMPR)=87.006 E(VDW )=1158.663 E(ELEC)=-26613.494 | | E(HARM)=0.000 E(CDIH)=2.283 E(NOE )=4.070 E(SANI)=90.152 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-22481.616 grad(E)=1.338 E(BOND)=570.388 E(ANGL)=206.575 | | E(DIHE)=2013.750 E(IMPR)=84.982 E(VDW )=1157.508 E(ELEC)=-26611.312 | | E(HARM)=0.000 E(CDIH)=2.302 E(NOE )=4.073 E(SANI)=90.119 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0000 ----------------------- | Etotal =-22482.238 grad(E)=0.921 E(BOND)=570.394 E(ANGL)=206.609 | | E(DIHE)=2013.687 E(IMPR)=84.838 E(VDW )=1158.173 E(ELEC)=-26612.431 | | E(HARM)=0.000 E(CDIH)=2.295 E(NOE )=4.070 E(SANI)=90.128 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-22482.273 grad(E)=1.063 E(BOND)=570.416 E(ANGL)=206.647 | | E(DIHE)=2013.668 E(IMPR)=84.896 E(VDW )=1158.378 E(ELEC)=-26612.771 | | E(HARM)=0.000 E(CDIH)=2.293 E(NOE )=4.069 E(SANI)=90.131 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0000 ----------------------- | Etotal =-22482.835 grad(E)=0.803 E(BOND)=570.370 E(ANGL)=206.621 | | E(DIHE)=2013.620 E(IMPR)=84.761 E(VDW )=1158.919 E(ELEC)=-26613.623 | | E(HARM)=0.000 E(CDIH)=2.292 E(NOE )=4.065 E(SANI)=90.142 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22482.997 grad(E)=0.997 E(BOND)=570.385 E(ANGL)=206.671 | | E(DIHE)=2013.578 E(IMPR)=84.843 E(VDW )=1159.411 E(ELEC)=-26614.388 | | E(HARM)=0.000 E(CDIH)=2.291 E(NOE )=4.061 E(SANI)=90.152 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0001 ----------------------- | Etotal =-22483.226 grad(E)=2.038 E(BOND)=570.330 E(ANGL)=206.518 | | E(DIHE)=2013.554 E(IMPR)=85.230 E(VDW )=1160.353 E(ELEC)=-26615.766 | | E(HARM)=0.000 E(CDIH)=2.287 E(NOE )=4.053 E(SANI)=90.216 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-22483.378 grad(E)=1.260 E(BOND)=570.330 E(ANGL)=206.551 | | E(DIHE)=2013.563 E(IMPR)=84.890 E(VDW )=1159.986 E(ELEC)=-26615.234 | | E(HARM)=0.000 E(CDIH)=2.289 E(NOE )=4.056 E(SANI)=90.191 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0000 ----------------------- | Etotal =-22483.975 grad(E)=0.882 E(BOND)=570.309 E(ANGL)=206.407 | | E(DIHE)=2013.507 E(IMPR)=84.795 E(VDW )=1160.607 E(ELEC)=-26616.170 | | E(HARM)=0.000 E(CDIH)=2.289 E(NOE )=4.051 E(SANI)=90.230 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-22484.262 grad(E)=0.866 E(BOND)=570.396 E(ANGL)=206.355 | | E(DIHE)=2013.434 E(IMPR)=84.903 E(VDW )=1161.440 E(ELEC)=-26617.407 | | E(HARM)=0.000 E(CDIH)=2.289 E(NOE )=4.046 E(SANI)=90.282 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-22484.798 grad(E)=0.772 E(BOND)=570.450 E(ANGL)=206.253 | | E(DIHE)=2013.384 E(IMPR)=84.863 E(VDW )=1162.008 E(ELEC)=-26618.403 | | E(HARM)=0.000 E(CDIH)=2.287 E(NOE )=4.043 E(SANI)=90.317 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-22485.081 grad(E)=1.139 E(BOND)=570.625 E(ANGL)=206.233 | | E(DIHE)=2013.314 E(IMPR)=85.051 E(VDW )=1162.830 E(ELEC)=-26619.825 | | E(HARM)=0.000 E(CDIH)=2.284 E(NOE )=4.038 E(SANI)=90.367 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0001 ----------------------- | Etotal =-22484.812 grad(E)=2.706 E(BOND)=571.080 E(ANGL)=206.370 | | E(DIHE)=2013.215 E(IMPR)=85.835 E(VDW )=1164.222 E(ELEC)=-26622.292 | | E(HARM)=0.000 E(CDIH)=2.282 E(NOE )=4.031 E(SANI)=90.446 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-22485.433 grad(E)=1.092 E(BOND)=570.787 E(ANGL)=206.249 | | E(DIHE)=2013.271 E(IMPR)=85.001 E(VDW )=1163.424 E(ELEC)=-26620.884 | | E(HARM)=0.000 E(CDIH)=2.283 E(NOE )=4.035 E(SANI)=90.401 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0000 ----------------------- | Etotal =-22485.915 grad(E)=0.852 E(BOND)=570.930 E(ANGL)=206.243 | | E(DIHE)=2013.240 E(IMPR)=84.902 E(VDW )=1163.961 E(ELEC)=-26621.928 | | E(HARM)=0.000 E(CDIH)=2.286 E(NOE )=4.032 E(SANI)=90.418 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-22486.110 grad(E)=1.101 E(BOND)=571.143 E(ANGL)=206.293 | | E(DIHE)=2013.205 E(IMPR)=85.040 E(VDW )=1164.591 E(ELEC)=-26623.139 | | E(HARM)=0.000 E(CDIH)=2.289 E(NOE )=4.030 E(SANI)=90.438 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-22486.993 grad(E)=0.865 E(BOND)=571.502 E(ANGL)=206.334 | | E(DIHE)=2013.137 E(IMPR)=84.844 E(VDW )=1165.764 E(ELEC)=-26625.363 | | E(HARM)=0.000 E(CDIH)=2.300 E(NOE )=4.026 E(SANI)=90.463 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-22487.082 grad(E)=1.050 E(BOND)=571.712 E(ANGL)=206.423 | | E(DIHE)=2013.109 E(IMPR)=84.920 E(VDW )=1166.281 E(ELEC)=-26626.330 | | E(HARM)=0.000 E(CDIH)=2.305 E(NOE )=4.024 E(SANI)=90.475 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0001 ----------------------- | Etotal =-22487.092 grad(E)=2.711 E(BOND)=572.002 E(ANGL)=206.374 | | E(DIHE)=2013.114 E(IMPR)=85.705 E(VDW )=1167.846 E(ELEC)=-26629.017 | | E(HARM)=0.000 E(CDIH)=2.307 E(NOE )=4.020 E(SANI)=90.557 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-22487.524 grad(E)=1.345 E(BOND)=571.820 E(ANGL)=206.350 | | E(DIHE)=2013.111 E(IMPR)=84.969 E(VDW )=1167.063 E(ELEC)=-26627.681 | | E(HARM)=0.000 E(CDIH)=2.306 E(NOE )=4.022 E(SANI)=90.516 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0000 ----------------------- | Etotal =-22488.207 grad(E)=0.916 E(BOND)=571.874 E(ANGL)=206.277 | | E(DIHE)=2013.076 E(IMPR)=84.752 E(VDW )=1167.894 E(ELEC)=-26628.966 | | E(HARM)=0.000 E(CDIH)=2.308 E(NOE )=4.022 E(SANI)=90.555 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-22488.496 grad(E)=0.914 E(BOND)=572.050 E(ANGL)=206.333 | | E(DIHE)=2013.037 E(IMPR)=84.752 E(VDW )=1168.903 E(ELEC)=-26630.505 | | E(HARM)=0.000 E(CDIH)=2.311 E(NOE )=4.021 E(SANI)=90.603 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-22489.002 grad(E)=0.940 E(BOND)=571.879 E(ANGL)=206.285 | | E(DIHE)=2013.037 E(IMPR)=84.667 E(VDW )=1169.564 E(ELEC)=-26631.417 | | E(HARM)=0.000 E(CDIH)=2.316 E(NOE )=4.022 E(SANI)=90.645 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-22489.070 grad(E)=1.256 E(BOND)=571.814 E(ANGL)=206.291 | | E(DIHE)=2013.038 E(IMPR)=84.760 E(VDW )=1169.913 E(ELEC)=-26631.895 | | E(HARM)=0.000 E(CDIH)=2.318 E(NOE )=4.023 E(SANI)=90.668 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0000 ----------------------- | Etotal =-22489.470 grad(E)=1.312 E(BOND)=571.579 E(ANGL)=206.366 | | E(DIHE)=2013.098 E(IMPR)=84.711 E(VDW )=1170.923 E(ELEC)=-26633.237 | | E(HARM)=0.000 E(CDIH)=2.325 E(NOE )=4.024 E(SANI)=90.740 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-22489.511 grad(E)=1.016 E(BOND)=571.618 E(ANGL)=206.330 | | E(DIHE)=2013.084 E(IMPR)=84.625 E(VDW )=1170.687 E(ELEC)=-26632.925 | | E(HARM)=0.000 E(CDIH)=2.324 E(NOE )=4.024 E(SANI)=90.723 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0000 ----------------------- | Etotal =-22489.906 grad(E)=0.765 E(BOND)=571.479 E(ANGL)=206.342 | | E(DIHE)=2013.065 E(IMPR)=84.495 E(VDW )=1171.165 E(ELEC)=-26633.551 | | E(HARM)=0.000 E(CDIH)=2.330 E(NOE )=4.025 E(SANI)=90.743 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-22490.073 grad(E)=0.871 E(BOND)=571.357 E(ANGL)=206.408 | | E(DIHE)=2013.044 E(IMPR)=84.546 E(VDW )=1171.740 E(ELEC)=-26634.300 | | E(HARM)=0.000 E(CDIH)=2.338 E(NOE )=4.027 E(SANI)=90.768 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0001 ----------------------- | Etotal =-22490.660 grad(E)=0.767 E(BOND)=571.230 E(ANGL)=206.404 | | E(DIHE)=2012.996 E(IMPR)=84.500 E(VDW )=1172.418 E(ELEC)=-26635.362 | | E(HARM)=0.000 E(CDIH)=2.346 E(NOE )=4.029 E(SANI)=90.778 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-22490.943 grad(E)=1.107 E(BOND)=571.185 E(ANGL)=206.539 | | E(DIHE)=2012.935 E(IMPR)=84.660 E(VDW )=1173.327 E(ELEC)=-26636.770 | | E(HARM)=0.000 E(CDIH)=2.358 E(NOE )=4.031 E(SANI)=90.792 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-22490.218 grad(E)=3.248 E(BOND)=571.366 E(ANGL)=206.866 | | E(DIHE)=2012.971 E(IMPR)=85.808 E(VDW )=1174.914 E(ELEC)=-26639.369 | | E(HARM)=0.000 E(CDIH)=2.369 E(NOE )=4.034 E(SANI)=90.822 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-22491.250 grad(E)=1.042 E(BOND)=571.209 E(ANGL)=206.606 | | E(DIHE)=2012.947 E(IMPR)=84.595 E(VDW )=1173.884 E(ELEC)=-26637.687 | | E(HARM)=0.000 E(CDIH)=2.362 E(NOE )=4.032 E(SANI)=90.803 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0000 ----------------------- | Etotal =-22491.700 grad(E)=0.883 E(BOND)=571.246 E(ANGL)=206.602 | | E(DIHE)=2012.942 E(IMPR)=84.509 E(VDW )=1174.375 E(ELEC)=-26638.571 | | E(HARM)=0.000 E(CDIH)=2.366 E(NOE )=4.033 E(SANI)=90.798 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-22492.311 grad(E)=1.044 E(BOND)=571.567 E(ANGL)=206.833 | | E(DIHE)=2012.930 E(IMPR)=84.570 E(VDW )=1175.941 E(ELEC)=-26641.352 | | E(HARM)=0.000 E(CDIH)=2.381 E(NOE )=4.036 E(SANI)=90.783 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0001 ----------------------- | Etotal =-22491.922 grad(E)=3.052 E(BOND)=572.033 E(ANGL)=207.199 | | E(DIHE)=2012.851 E(IMPR)=85.752 E(VDW )=1178.030 E(ELEC)=-26644.952 | | E(HARM)=0.000 E(CDIH)=2.410 E(NOE )=4.039 E(SANI)=90.716 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-22492.759 grad(E)=1.254 E(BOND)=571.714 E(ANGL)=206.929 | | E(DIHE)=2012.896 E(IMPR)=84.572 E(VDW )=1176.818 E(ELEC)=-26642.873 | | E(HARM)=0.000 E(CDIH)=2.394 E(NOE )=4.038 E(SANI)=90.754 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0000 ----------------------- | Etotal =-22493.353 grad(E)=0.950 E(BOND)=571.804 E(ANGL)=206.937 | | E(DIHE)=2012.890 E(IMPR)=84.560 E(VDW )=1177.673 E(ELEC)=-26644.386 | | E(HARM)=0.000 E(CDIH)=2.404 E(NOE )=4.037 E(SANI)=90.727 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-22493.424 grad(E)=1.190 E(BOND)=571.875 E(ANGL)=206.973 | | E(DIHE)=2012.887 E(IMPR)=84.708 E(VDW )=1178.089 E(ELEC)=-26645.115 | | E(HARM)=0.000 E(CDIH)=2.408 E(NOE )=4.037 E(SANI)=90.715 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-22494.271 grad(E)=0.846 E(BOND)=571.974 E(ANGL)=206.999 | | E(DIHE)=2012.850 E(IMPR)=84.535 E(VDW )=1179.257 E(ELEC)=-26647.005 | | E(HARM)=0.000 E(CDIH)=2.421 E(NOE )=4.035 E(SANI)=90.663 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-22494.517 grad(E)=1.007 E(BOND)=572.168 E(ANGL)=207.144 | | E(DIHE)=2012.818 E(IMPR)=84.657 E(VDW )=1180.324 E(ELEC)=-26648.710 | | E(HARM)=0.000 E(CDIH)=2.432 E(NOE )=4.034 E(SANI)=90.617 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0001 ----------------------- | Etotal =-22495.596 grad(E)=0.975 E(BOND)=572.132 E(ANGL)=206.963 | | E(DIHE)=2012.777 E(IMPR)=84.543 E(VDW )=1181.870 E(ELEC)=-26650.894 | | E(HARM)=0.000 E(CDIH)=2.432 E(NOE )=4.029 E(SANI)=90.552 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-22495.909 grad(E)=1.487 E(BOND)=572.247 E(ANGL)=206.993 | | E(DIHE)=2012.743 E(IMPR)=84.738 E(VDW )=1183.283 E(ELEC)=-26652.866 | | E(HARM)=0.000 E(CDIH)=2.432 E(NOE )=4.026 E(SANI)=90.494 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0001 ----------------------- | Etotal =-22495.462 grad(E)=3.353 E(BOND)=572.636 E(ANGL)=207.185 | | E(DIHE)=2012.752 E(IMPR)=86.070 E(VDW )=1186.242 E(ELEC)=-26657.190 | | E(HARM)=0.000 E(CDIH)=2.427 E(NOE )=4.016 E(SANI)=90.400 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-22496.509 grad(E)=1.263 E(BOND)=572.353 E(ANGL)=206.996 | | E(DIHE)=2012.746 E(IMPR)=84.671 E(VDW )=1184.548 E(ELEC)=-26654.727 | | E(HARM)=0.000 E(CDIH)=2.430 E(NOE )=4.022 E(SANI)=90.453 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0000 ----------------------- | Etotal =-22497.170 grad(E)=0.981 E(BOND)=572.375 E(ANGL)=206.933 | | E(DIHE)=2012.712 E(IMPR)=84.529 E(VDW )=1185.431 E(ELEC)=-26656.020 | | E(HARM)=0.000 E(CDIH)=2.431 E(NOE )=4.019 E(SANI)=90.420 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-22497.592 grad(E)=1.282 E(BOND)=572.508 E(ANGL)=206.939 | | E(DIHE)=2012.659 E(IMPR)=84.747 E(VDW )=1186.911 E(ELEC)=-26658.171 | | E(HARM)=0.000 E(CDIH)=2.433 E(NOE )=4.016 E(SANI)=90.367 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0001 ----------------------- | Etotal =-22498.783 grad(E)=1.383 E(BOND)=572.830 E(ANGL)=206.941 | | E(DIHE)=2012.550 E(IMPR)=84.777 E(VDW )=1189.240 E(ELEC)=-26661.855 | | E(HARM)=0.000 E(CDIH)=2.439 E(NOE )=4.012 E(SANI)=90.283 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-22498.794 grad(E)=1.513 E(BOND)=572.887 E(ANGL)=206.966 | | E(DIHE)=2012.538 E(IMPR)=84.850 E(VDW )=1189.499 E(ELEC)=-26662.260 | | E(HARM)=0.000 E(CDIH)=2.440 E(NOE )=4.012 E(SANI)=90.274 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0001 ----------------------- | Etotal =-22498.821 grad(E)=2.582 E(BOND)=573.494 E(ANGL)=207.205 | | E(DIHE)=2012.575 E(IMPR)=85.597 E(VDW )=1192.015 E(ELEC)=-26666.361 | | E(HARM)=0.000 E(CDIH)=2.440 E(NOE )=4.006 E(SANI)=90.208 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-22499.402 grad(E)=1.149 E(BOND)=573.142 E(ANGL)=207.026 | | E(DIHE)=2012.556 E(IMPR)=84.753 E(VDW )=1190.765 E(ELEC)=-26664.333 | | E(HARM)=0.000 E(CDIH)=2.440 E(NOE )=4.009 E(SANI)=90.240 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0000 ----------------------- | Etotal =-22499.973 grad(E)=0.986 E(BOND)=573.250 E(ANGL)=206.969 | | E(DIHE)=2012.563 E(IMPR)=84.678 E(VDW )=1191.430 E(ELEC)=-26665.525 | | E(HARM)=0.000 E(CDIH)=2.440 E(NOE )=4.008 E(SANI)=90.213 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-22501.066 grad(E)=0.972 E(BOND)=574.124 E(ANGL)=207.205 | | E(DIHE)=2012.599 E(IMPR)=84.768 E(VDW )=1194.324 E(ELEC)=-26670.634 | | E(HARM)=0.000 E(CDIH)=2.441 E(NOE )=4.005 E(SANI)=90.101 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-22502.086 grad(E)=1.618 E(BOND)=574.576 E(ANGL)=207.169 | | E(DIHE)=2012.547 E(IMPR)=85.007 E(VDW )=1196.708 E(ELEC)=-26674.565 | | E(HARM)=0.000 E(CDIH)=2.443 E(NOE )=4.002 E(SANI)=90.028 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-22502.094 grad(E)=1.496 E(BOND)=574.521 E(ANGL)=207.151 | | E(DIHE)=2012.551 E(IMPR)=84.937 E(VDW )=1196.512 E(ELEC)=-26674.245 | | E(HARM)=0.000 E(CDIH)=2.443 E(NOE )=4.002 E(SANI)=90.034 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0001 ----------------------- | Etotal =-22502.294 grad(E)=2.182 E(BOND)=575.057 E(ANGL)=207.407 | | E(DIHE)=2012.542 E(IMPR)=85.125 E(VDW )=1198.688 E(ELEC)=-26677.533 | | E(HARM)=0.000 E(CDIH)=2.443 E(NOE )=3.999 E(SANI)=89.977 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-22502.663 grad(E)=1.088 E(BOND)=574.767 E(ANGL)=207.239 | | E(DIHE)=2012.545 E(IMPR)=84.693 E(VDW )=1197.713 E(ELEC)=-26676.065 | | E(HARM)=0.000 E(CDIH)=2.443 E(NOE )=4.000 E(SANI)=90.002 | ------------------------------------------------------------------------------- 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: 5866 atoms have been selected out of 5866 SELRPN: 5866 atoms have been selected out of 5866 IGROup> end CNSsolve> CNSsolve> {* -- final minimization: -- *} CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 17574 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10636 exclusions and 5857 interactions(1-4) NBONDS: found 801973 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17040.963 grad(E)=15.166 E(BOND)=574.767 E(ANGL)=207.239 | | E(DIHE)=2683.394 E(IMPR)=84.693 E(VDW )=5988.565 E(ELEC)=-26676.065 | | E(HARM)=0.000 E(CDIH)=2.443 E(NOE )=4.000 E(SANI)=90.002 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17056.058 grad(E)=15.018 E(BOND)=575.012 E(ANGL)=207.895 | | E(DIHE)=2683.301 E(IMPR)=84.723 E(VDW )=5969.734 E(ELEC)=-26673.165 | | E(HARM)=0.000 E(CDIH)=2.442 E(NOE )=4.005 E(SANI)=89.995 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-17185.162 grad(E)=13.833 E(BOND)=579.837 E(ANGL)=216.226 | | E(DIHE)=2682.471 E(IMPR)=85.513 E(VDW )=5801.413 E(ELEC)=-26647.039 | | E(HARM)=0.000 E(CDIH)=2.439 E(NOE )=4.048 E(SANI)=89.931 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17813.302 grad(E)=21.314 E(BOND)=887.559 E(ANGL)=538.893 | | E(DIHE)=2675.314 E(IMPR)=144.685 E(VDW )=4227.084 E(ELEC)=-26383.425 | | E(HARM)=0.000 E(CDIH)=2.576 E(NOE )=4.522 E(SANI)=89.489 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16691.914 grad(E)=101.282 E(BOND)=1391.148 E(ANGL)=614.848 | | E(DIHE)=2677.564 E(IMPR)=1892.333 E(VDW )=2668.545 E(ELEC)=-26033.787 | | E(HARM)=0.000 E(CDIH)=2.215 E(NOE )=5.261 E(SANI)=89.960 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-18018.410 grad(E)=27.599 E(BOND)=985.021 E(ANGL)=535.669 | | E(DIHE)=2675.821 E(IMPR)=194.059 E(VDW )=3784.157 E(ELEC)=-26289.871 | | E(HARM)=0.000 E(CDIH)=2.445 E(NOE )=4.704 E(SANI)=89.586 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-18349.848 grad(E)=18.788 E(BOND)=1068.345 E(ANGL)=475.552 | | E(DIHE)=2677.673 E(IMPR)=160.308 E(VDW )=3364.672 E(ELEC)=-26193.362 | | E(HARM)=0.000 E(CDIH)=2.276 E(NOE )=4.913 E(SANI)=89.774 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-18563.832 grad(E)=20.439 E(BOND)=1296.499 E(ANGL)=478.536 | | E(DIHE)=2681.302 E(IMPR)=208.887 E(VDW )=2704.837 E(ELEC)=-26031.471 | | E(HARM)=0.000 E(CDIH)=2.124 E(NOE )=5.302 E(SANI)=90.152 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-18920.528 grad(E)=18.013 E(BOND)=1382.418 E(ANGL)=466.464 | | E(DIHE)=2683.099 E(IMPR)=181.399 E(VDW )=2164.498 E(ELEC)=-25896.410 | | E(HARM)=0.000 E(CDIH)=2.077 E(NOE )=5.723 E(SANI)=90.204 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-18936.255 grad(E)=21.970 E(BOND)=1409.742 E(ANGL)=474.780 | | E(DIHE)=2683.602 E(IMPR)=228.652 E(VDW )=2030.540 E(ELEC)=-25861.710 | | E(HARM)=0.000 E(CDIH)=2.070 E(NOE )=5.838 E(SANI)=90.228 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-19470.020 grad(E)=18.082 E(BOND)=1360.138 E(ANGL)=522.574 | | E(DIHE)=2681.850 E(IMPR)=184.085 E(VDW )=1370.665 E(ELEC)=-25688.123 | | E(HARM)=0.000 E(CDIH)=2.264 E(NOE )=6.462 E(SANI)=90.065 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-19592.986 grad(E)=27.007 E(BOND)=1371.436 E(ANGL)=678.191 | | E(DIHE)=2680.970 E(IMPR)=236.686 E(VDW )=897.379 E(ELEC)=-25557.304 | | E(HARM)=0.000 E(CDIH)=2.614 E(NOE )=6.992 E(SANI)=90.050 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-18858.771 grad(E)=88.103 E(BOND)=1238.323 E(ANGL)=1035.011 | | E(DIHE)=2673.401 E(IMPR)=1348.598 E(VDW )=-27.986 E(ELEC)=-25227.927 | | E(HARM)=0.000 E(CDIH)=3.093 E(NOE )=8.189 E(SANI)=90.527 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-19798.522 grad(E)=23.555 E(BOND)=1310.688 E(ANGL)=759.751 | | E(DIHE)=2678.499 E(IMPR)=206.301 E(VDW )=600.850 E(ELEC)=-25454.837 | | E(HARM)=0.000 E(CDIH)=2.725 E(NOE )=7.337 E(SANI)=90.164 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-20081.344 grad(E)=19.196 E(BOND)=1220.474 E(ANGL)=739.867 | | E(DIHE)=2677.093 E(IMPR)=174.420 E(VDW )=359.489 E(ELEC)=-25353.185 | | E(HARM)=0.000 E(CDIH)=2.573 E(NOE )=7.570 E(SANI)=90.354 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-20555.263 grad(E)=23.841 E(BOND)=1056.066 E(ANGL)=810.237 | | E(DIHE)=2673.137 E(IMPR)=270.801 E(VDW )=-492.121 E(ELEC)=-24975.507 | | E(HARM)=0.000 E(CDIH)=2.336 E(NOE )=8.568 E(SANI)=91.219 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-20907.432 grad(E)=33.804 E(BOND)=1005.809 E(ANGL)=746.291 | | E(DIHE)=2675.467 E(IMPR)=442.262 E(VDW )=-1428.588 E(ELEC)=-24453.620 | | E(HARM)=0.000 E(CDIH)=2.511 E(NOE )=9.631 E(SANI)=92.805 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-21046.298 grad(E)=20.718 E(BOND)=969.767 E(ANGL)=735.759 | | E(DIHE)=2674.456 E(IMPR)=222.407 E(VDW )=-1119.525 E(ELEC)=-24633.005 | | E(HARM)=0.000 E(CDIH)=2.432 E(NOE )=9.221 E(SANI)=92.189 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-21337.288 grad(E)=27.045 E(BOND)=922.390 E(ANGL)=641.686 | | E(DIHE)=2677.757 E(IMPR)=243.617 E(VDW )=-1554.251 E(ELEC)=-24373.644 | | E(HARM)=0.000 E(CDIH)=2.686 E(NOE )=9.487 E(SANI)=92.984 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21350.457 grad(E)=22.213 E(BOND)=918.713 E(ANGL)=643.188 | | E(DIHE)=2677.074 E(IMPR)=205.705 E(VDW )=-1482.089 E(ELEC)=-24417.931 | | E(HARM)=0.000 E(CDIH)=2.620 E(NOE )=9.434 E(SANI)=92.828 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-21141.678 grad(E)=49.151 E(BOND)=928.008 E(ANGL)=669.773 | | E(DIHE)=2678.890 E(IMPR)=518.969 E(VDW )=-1829.865 E(ELEC)=-24213.581 | | E(HARM)=0.000 E(CDIH)=2.996 E(NOE )=9.537 E(SANI)=93.595 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21463.041 grad(E)=12.737 E(BOND)=908.607 E(ANGL)=634.064 | | E(DIHE)=2677.638 E(IMPR)=166.800 E(VDW )=-1613.174 E(ELEC)=-24342.248 | | E(HARM)=0.000 E(CDIH)=2.726 E(NOE )=9.462 E(SANI)=93.084 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-21528.615 grad(E)=11.174 E(BOND)=890.851 E(ANGL)=625.495 | | E(DIHE)=2677.186 E(IMPR)=154.622 E(VDW )=-1658.781 E(ELEC)=-24323.261 | | E(HARM)=0.000 E(CDIH)=2.705 E(NOE )=9.414 E(SANI)=93.154 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-21702.815 grad(E)=13.482 E(BOND)=834.561 E(ANGL)=641.225 | | E(DIHE)=2675.174 E(IMPR)=168.425 E(VDW )=-1913.725 E(ELEC)=-24213.959 | | E(HARM)=0.000 E(CDIH)=2.614 E(NOE )=9.179 E(SANI)=93.691 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21923.637 grad(E)=25.477 E(BOND)=780.088 E(ANGL)=602.024 | | E(DIHE)=2674.760 E(IMPR)=232.280 E(VDW )=-2192.333 E(ELEC)=-24126.440 | | E(HARM)=0.000 E(CDIH)=2.277 E(NOE )=8.698 E(SANI)=95.006 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21925.042 grad(E)=23.665 E(BOND)=781.059 E(ANGL)=601.517 | | E(DIHE)=2674.775 E(IMPR)=217.261 E(VDW )=-2172.703 E(ELEC)=-24132.871 | | E(HARM)=0.000 E(CDIH)=2.297 E(NOE )=8.728 E(SANI)=94.895 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-22086.090 grad(E)=23.534 E(BOND)=788.856 E(ANGL)=607.731 | | E(DIHE)=2674.260 E(IMPR)=230.647 E(VDW )=-2440.520 E(ELEC)=-24053.997 | | E(HARM)=0.000 E(CDIH)=2.161 E(NOE )=8.396 E(SANI)=96.376 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22099.458 grad(E)=17.734 E(BOND)=781.531 E(ANGL)=600.329 | | E(DIHE)=2674.340 E(IMPR)=193.170 E(VDW )=-2384.430 E(ELEC)=-24071.067 | | E(HARM)=0.000 E(CDIH)=2.183 E(NOE )=8.456 E(SANI)=96.030 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-22231.996 grad(E)=11.718 E(BOND)=784.107 E(ANGL)=578.630 | | E(DIHE)=2674.540 E(IMPR)=159.807 E(VDW )=-2488.025 E(ELEC)=-24048.180 | | E(HARM)=0.000 E(CDIH)=2.195 E(NOE )=8.283 E(SANI)=96.648 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-22270.068 grad(E)=13.860 E(BOND)=797.350 E(ANGL)=570.839 | | E(DIHE)=2674.820 E(IMPR)=184.216 E(VDW )=-2577.196 E(ELEC)=-24027.700 | | E(HARM)=0.000 E(CDIH)=2.209 E(NOE )=8.152 E(SANI)=97.243 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-22413.630 grad(E)=10.308 E(BOND)=799.303 E(ANGL)=530.729 | | E(DIHE)=2675.107 E(IMPR)=158.614 E(VDW )=-2667.120 E(ELEC)=-24018.107 | | E(HARM)=0.000 E(CDIH)=2.294 E(NOE )=7.940 E(SANI)=97.611 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-22451.834 grad(E)=13.427 E(BOND)=820.702 E(ANGL)=524.038 | | E(DIHE)=2675.580 E(IMPR)=168.607 E(VDW )=-2738.932 E(ELEC)=-24009.995 | | E(HARM)=0.000 E(CDIH)=2.409 E(NOE )=7.786 E(SANI)=97.970 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-22303.530 grad(E)=47.322 E(BOND)=835.647 E(ANGL)=532.428 | | E(DIHE)=2673.024 E(IMPR)=467.486 E(VDW )=-2949.002 E(ELEC)=-23970.950 | | E(HARM)=0.000 E(CDIH)=2.315 E(NOE )=7.580 E(SANI)=97.943 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22515.419 grad(E)=15.021 E(BOND)=820.121 E(ANGL)=518.702 | | E(DIHE)=2674.644 E(IMPR)=173.450 E(VDW )=-2813.963 E(ELEC)=-23996.388 | | E(HARM)=0.000 E(CDIH)=2.369 E(NOE )=7.707 E(SANI)=97.940 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-22618.103 grad(E)=11.261 E(BOND)=801.475 E(ANGL)=497.696 | | E(DIHE)=2673.952 E(IMPR)=155.257 E(VDW )=-2861.117 E(ELEC)=-23992.875 | | E(HARM)=0.000 E(CDIH)=2.181 E(NOE )=7.590 E(SANI)=97.738 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-22683.035 grad(E)=11.695 E(BOND)=796.525 E(ANGL)=499.586 | | E(DIHE)=2673.071 E(IMPR)=159.004 E(VDW )=-2931.004 E(ELEC)=-23987.084 | | E(HARM)=0.000 E(CDIH)=1.922 E(NOE )=7.427 E(SANI)=97.518 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-22802.551 grad(E)=16.480 E(BOND)=764.315 E(ANGL)=501.706 | | E(DIHE)=2671.525 E(IMPR)=179.985 E(VDW )=-3076.766 E(ELEC)=-23949.939 | | E(HARM)=0.000 E(CDIH)=1.871 E(NOE )=7.449 E(SANI)=97.305 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-22802.772 grad(E)=15.799 E(BOND)=765.192 E(ANGL)=500.954 | | E(DIHE)=2671.583 E(IMPR)=175.252 E(VDW )=-3070.919 E(ELEC)=-23951.466 | | E(HARM)=0.000 E(CDIH)=1.873 E(NOE )=7.447 E(SANI)=97.312 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-22896.782 grad(E)=20.510 E(BOND)=748.047 E(ANGL)=528.485 | | E(DIHE)=2670.809 E(IMPR)=205.772 E(VDW )=-3256.581 E(ELEC)=-23899.891 | | E(HARM)=0.000 E(CDIH)=1.842 E(NOE )=7.522 E(SANI)=97.213 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-22901.366 grad(E)=16.662 E(BOND)=748.992 E(ANGL)=520.815 | | E(DIHE)=2670.927 E(IMPR)=184.863 E(VDW )=-3224.524 E(ELEC)=-23909.015 | | E(HARM)=0.000 E(CDIH)=1.847 E(NOE )=7.506 E(SANI)=97.222 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0000 ----------------------- | Etotal =-23047.828 grad(E)=10.385 E(BOND)=739.231 E(ANGL)=535.703 | | E(DIHE)=2670.308 E(IMPR)=147.282 E(VDW )=-3387.687 E(ELEC)=-23859.443 | | E(HARM)=0.000 E(CDIH)=1.896 E(NOE )=7.628 E(SANI)=97.255 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-23092.996 grad(E)=12.629 E(BOND)=747.784 E(ANGL)=570.315 | | E(DIHE)=2669.853 E(IMPR)=160.393 E(VDW )=-3535.486 E(ELEC)=-23812.909 | | E(HARM)=0.000 E(CDIH)=1.954 E(NOE )=7.761 E(SANI)=97.339 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-23248.728 grad(E)=13.542 E(BOND)=746.482 E(ANGL)=544.410 | | E(DIHE)=2670.288 E(IMPR)=157.728 E(VDW )=-3723.979 E(ELEC)=-23751.035 | | E(HARM)=0.000 E(CDIH)=1.901 E(NOE )=7.928 E(SANI)=97.548 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-23281.317 grad(E)=21.225 E(BOND)=759.281 E(ANGL)=543.375 | | E(DIHE)=2670.756 E(IMPR)=197.724 E(VDW )=-3852.945 E(ELEC)=-23707.184 | | E(HARM)=0.000 E(CDIH)=1.876 E(NOE )=8.061 E(SANI)=97.739 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0000 ----------------------- | Etotal =-23414.078 grad(E)=17.405 E(BOND)=817.455 E(ANGL)=565.833 | | E(DIHE)=2669.821 E(IMPR)=195.871 E(VDW )=-4175.089 E(ELEC)=-23596.326 | | E(HARM)=0.000 E(CDIH)=1.628 E(NOE )=8.381 E(SANI)=98.347 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-23426.619 grad(E)=12.554 E(BOND)=798.452 E(ANGL)=553.350 | | E(DIHE)=2669.947 E(IMPR)=169.931 E(VDW )=-4104.989 E(ELEC)=-23621.465 | | E(HARM)=0.000 E(CDIH)=1.673 E(NOE )=8.299 E(SANI)=98.182 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0000 ----------------------- | Etotal =-23511.212 grad(E)=9.562 E(BOND)=797.037 E(ANGL)=546.366 | | E(DIHE)=2669.543 E(IMPR)=154.080 E(VDW )=-4194.756 E(ELEC)=-23591.797 | | E(HARM)=0.000 E(CDIH)=1.658 E(NOE )=8.400 E(SANI)=98.256 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-23583.776 grad(E)=13.281 E(BOND)=806.937 E(ANGL)=555.011 | | E(DIHE)=2669.019 E(IMPR)=183.679 E(VDW )=-4378.047 E(ELEC)=-23529.114 | | E(HARM)=0.000 E(CDIH)=1.638 E(NOE )=8.634 E(SANI)=98.466 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0001 ----------------------- | Etotal =-23686.847 grad(E)=20.698 E(BOND)=802.014 E(ANGL)=599.305 | | E(DIHE)=2667.812 E(IMPR)=219.504 E(VDW )=-4649.079 E(ELEC)=-23435.790 | | E(HARM)=0.000 E(CDIH)=1.702 E(NOE )=9.047 E(SANI)=98.639 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-23700.474 grad(E)=15.095 E(BOND)=798.864 E(ANGL)=580.427 | | E(DIHE)=2668.012 E(IMPR)=184.251 E(VDW )=-4581.630 E(ELEC)=-23459.597 | | E(HARM)=0.000 E(CDIH)=1.685 E(NOE )=8.937 E(SANI)=98.578 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0001 ----------------------- | Etotal =-23745.509 grad(E)=22.233 E(BOND)=789.526 E(ANGL)=621.159 | | E(DIHE)=2666.864 E(IMPR)=240.247 E(VDW )=-4787.969 E(ELEC)=-23385.110 | | E(HARM)=0.000 E(CDIH)=1.712 E(NOE )=9.281 E(SANI)=98.781 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-23772.822 grad(E)=12.537 E(BOND)=790.280 E(ANGL)=601.685 | | E(DIHE)=2667.274 E(IMPR)=182.509 E(VDW )=-4710.590 E(ELEC)=-23413.518 | | E(HARM)=0.000 E(CDIH)=1.701 E(NOE )=9.146 E(SANI)=98.691 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0000 ----------------------- | Etotal =-23861.661 grad(E)=10.210 E(BOND)=772.258 E(ANGL)=602.889 | | E(DIHE)=2666.698 E(IMPR)=168.460 E(VDW )=-4802.711 E(ELEC)=-23379.109 | | E(HARM)=0.000 E(CDIH)=1.726 E(NOE )=9.311 E(SANI)=98.816 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-24005.709 grad(E)=12.223 E(BOND)=753.266 E(ANGL)=658.971 | | E(DIHE)=2665.406 E(IMPR)=183.138 E(VDW )=-5125.883 E(ELEC)=-23251.858 | | E(HARM)=0.000 E(CDIH)=1.833 E(NOE )=9.980 E(SANI)=99.438 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-24153.334 grad(E)=29.415 E(BOND)=732.050 E(ANGL)=637.013 | | E(DIHE)=2669.445 E(IMPR)=273.371 E(VDW )=-5504.319 E(ELEC)=-23074.955 | | E(HARM)=0.000 E(CDIH)=2.054 E(NOE )=10.936 E(SANI)=101.072 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-24171.293 grad(E)=21.971 E(BOND)=726.672 E(ANGL)=633.361 | | E(DIHE)=2668.340 E(IMPR)=219.368 E(VDW )=-5413.593 E(ELEC)=-23118.754 | | E(HARM)=0.000 E(CDIH)=1.991 E(NOE )=10.684 E(SANI)=100.639 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0000 ----------------------- | Etotal =-24335.654 grad(E)=12.590 E(BOND)=738.579 E(ANGL)=631.958 | | E(DIHE)=2669.565 E(IMPR)=178.589 E(VDW )=-5690.284 E(ELEC)=-22979.663 | | E(HARM)=0.000 E(CDIH)=2.017 E(NOE )=11.446 E(SANI)=102.141 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-24335.667 grad(E)=12.472 E(BOND)=738.237 E(ANGL)=631.730 | | E(DIHE)=2669.552 E(IMPR)=178.055 E(VDW )=-5687.929 E(ELEC)=-22980.894 | | E(HARM)=0.000 E(CDIH)=2.016 E(NOE )=11.439 E(SANI)=102.127 | ------------------------------------------------------------------------------- NBONDS: found 794643 intra-atom interactions --------------- cycle= 59 ------ stepsize= 0.0000 ----------------------- | Etotal =-24419.627 grad(E)=9.643 E(BOND)=734.175 E(ANGL)=620.643 | | E(DIHE)=2669.419 E(IMPR)=159.855 E(VDW )=-5788.300 E(ELEC)=-22931.659 | | E(HARM)=0.000 E(CDIH)=2.000 E(NOE )=11.692 E(SANI)=102.549 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-24467.671 grad(E)=15.157 E(BOND)=737.981 E(ANGL)=617.060 | | E(DIHE)=2669.344 E(IMPR)=183.794 E(VDW )=-5936.241 E(ELEC)=-22856.924 | | E(HARM)=0.000 E(CDIH)=1.983 E(NOE )=12.094 E(SANI)=103.239 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-24550.340 grad(E)=22.325 E(BOND)=750.469 E(ANGL)=623.100 | | E(DIHE)=2668.199 E(IMPR)=224.679 E(VDW )=-6203.070 E(ELEC)=-22732.718 | | E(HARM)=0.000 E(CDIH)=2.061 E(NOE )=12.792 E(SANI)=104.148 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-24563.674 grad(E)=15.819 E(BOND)=743.367 E(ANGL)=616.407 | | E(DIHE)=2668.471 E(IMPR)=187.954 E(VDW )=-6131.965 E(ELEC)=-22766.422 | | E(HARM)=0.000 E(CDIH)=2.037 E(NOE )=12.595 E(SANI)=103.882 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0000 ----------------------- | Etotal =-24687.840 grad(E)=9.335 E(BOND)=750.308 E(ANGL)=627.459 | | E(DIHE)=2667.701 E(IMPR)=159.023 E(VDW )=-6336.230 E(ELEC)=-22675.691 | | E(HARM)=0.000 E(CDIH)=2.052 E(NOE )=13.080 E(SANI)=104.459 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-24699.484 grad(E)=11.542 E(BOND)=758.390 E(ANGL)=638.367 | | E(DIHE)=2667.468 E(IMPR)=172.735 E(VDW )=-6418.300 E(ELEC)=-22638.219 | | E(HARM)=0.000 E(CDIH)=2.064 E(NOE )=13.290 E(SANI)=104.721 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-24816.201 grad(E)=9.501 E(BOND)=759.939 E(ANGL)=633.629 | | E(DIHE)=2667.619 E(IMPR)=162.583 E(VDW )=-6589.769 E(ELEC)=-22571.013 | | E(HARM)=0.000 E(CDIH)=2.074 E(NOE )=13.634 E(SANI)=105.104 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-24894.613 grad(E)=16.439 E(BOND)=793.136 E(ANGL)=656.789 | | E(DIHE)=2668.124 E(IMPR)=194.695 E(VDW )=-6874.767 E(ELEC)=-22454.831 | | E(HARM)=0.000 E(CDIH)=2.106 E(NOE )=14.283 E(SANI)=105.851 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-24767.465 grad(E)=42.956 E(BOND)=889.647 E(ANGL)=704.990 | | E(DIHE)=2670.665 E(IMPR)=419.487 E(VDW )=-7306.985 E(ELEC)=-22270.354 | | E(HARM)=0.000 E(CDIH)=2.140 E(NOE )=15.336 E(SANI)=107.610 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-24968.083 grad(E)=12.803 E(BOND)=819.701 E(ANGL)=666.360 | | E(DIHE)=2669.000 E(IMPR)=180.354 E(VDW )=-7041.218 E(ELEC)=-22385.532 | | E(HARM)=0.000 E(CDIH)=2.114 E(NOE )=14.658 E(SANI)=106.480 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0000 ----------------------- | Etotal =-25044.708 grad(E)=9.683 E(BOND)=827.088 E(ANGL)=652.032 | | E(DIHE)=2669.502 E(IMPR)=166.552 E(VDW )=-7142.223 E(ELEC)=-22341.638 | | E(HARM)=0.000 E(CDIH)=2.088 E(NOE )=14.841 E(SANI)=107.049 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-25121.386 grad(E)=11.971 E(BOND)=867.475 E(ANGL)=640.908 | | E(DIHE)=2670.933 E(IMPR)=186.438 E(VDW )=-7376.893 E(ELEC)=-22236.123 | | E(HARM)=0.000 E(CDIH)=2.040 E(NOE )=15.323 E(SANI)=108.514 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-25220.749 grad(E)=12.639 E(BOND)=912.792 E(ANGL)=647.784 | | E(DIHE)=2672.871 E(IMPR)=186.549 E(VDW )=-7674.332 E(ELEC)=-22094.922 | | E(HARM)=0.000 E(CDIH)=2.080 E(NOE )=15.820 E(SANI)=110.608 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-25226.673 grad(E)=10.033 E(BOND)=900.658 E(ANGL)=642.036 | | E(DIHE)=2672.465 E(IMPR)=170.936 E(VDW )=-7618.828 E(ELEC)=-22121.912 | | E(HARM)=0.000 E(CDIH)=2.070 E(NOE )=15.718 E(SANI)=110.184 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-25278.577 grad(E)=19.104 E(BOND)=896.147 E(ANGL)=649.696 | | E(DIHE)=2673.516 E(IMPR)=208.628 E(VDW )=-7802.563 E(ELEC)=-22032.948 | | E(HARM)=0.000 E(CDIH)=2.127 E(NOE )=15.880 E(SANI)=110.942 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-25283.345 grad(E)=14.715 E(BOND)=895.808 E(ANGL)=646.156 | | E(DIHE)=2673.264 E(IMPR)=187.515 E(VDW )=-7761.904 E(ELEC)=-22052.902 | | E(HARM)=0.000 E(CDIH)=2.112 E(NOE )=15.841 E(SANI)=110.764 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-25367.595 grad(E)=8.584 E(BOND)=889.266 E(ANGL)=660.347 | | E(DIHE)=2673.579 E(IMPR)=169.097 E(VDW )=-7907.080 E(ELEC)=-21982.059 | | E(HARM)=0.000 E(CDIH)=2.160 E(NOE )=15.938 E(SANI)=111.157 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-25393.564 grad(E)=8.745 E(BOND)=893.661 E(ANGL)=687.446 | | E(DIHE)=2674.000 E(IMPR)=176.505 E(VDW )=-8039.405 E(ELEC)=-21915.617 | | E(HARM)=0.000 E(CDIH)=2.227 E(NOE )=16.044 E(SANI)=111.575 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-25456.797 grad(E)=7.023 E(BOND)=881.177 E(ANGL)=685.283 | | E(DIHE)=2674.044 E(IMPR)=174.533 E(VDW )=-8131.953 E(ELEC)=-21869.330 | | E(HARM)=0.000 E(CDIH)=2.107 E(NOE )=16.066 E(SANI)=111.276 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-25496.483 grad(E)=11.615 E(BOND)=873.236 E(ANGL)=697.104 | | E(DIHE)=2674.282 E(IMPR)=202.382 E(VDW )=-8278.549 E(ELEC)=-21793.833 | | E(HARM)=0.000 E(CDIH)=1.943 E(NOE )=16.120 E(SANI)=110.833 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0001 ----------------------- | Etotal =-25547.613 grad(E)=20.297 E(BOND)=871.663 E(ANGL)=717.159 | | E(DIHE)=2673.702 E(IMPR)=228.224 E(VDW )=-8489.171 E(ELEC)=-21677.238 | | E(HARM)=0.000 E(CDIH)=1.839 E(NOE )=16.232 E(SANI)=109.977 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-25564.955 grad(E)=12.902 E(BOND)=867.821 E(ANGL)=705.207 | | E(DIHE)=2673.856 E(IMPR)=196.318 E(VDW )=-8420.288 E(ELEC)=-21716.154 | | E(HARM)=0.000 E(CDIH)=1.864 E(NOE )=16.185 E(SANI)=110.237 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0000 ----------------------- | Etotal =-25618.660 grad(E)=11.028 E(BOND)=865.211 E(ANGL)=712.658 | | E(DIHE)=2675.053 E(IMPR)=198.465 E(VDW )=-8559.345 E(ELEC)=-21638.774 | | E(HARM)=0.000 E(CDIH)=1.995 E(NOE )=16.343 E(SANI)=109.735 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-25621.279 grad(E)=8.942 E(BOND)=864.371 E(ANGL)=710.009 | | E(DIHE)=2674.830 E(IMPR)=189.161 E(VDW )=-8535.291 E(ELEC)=-21652.456 | | E(HARM)=0.000 E(CDIH)=1.970 E(NOE )=16.311 E(SANI)=109.815 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0000 ----------------------- | Etotal =-25668.328 grad(E)=6.875 E(BOND)=853.867 E(ANGL)=700.512 | | E(DIHE)=2675.159 E(IMPR)=181.351 E(VDW )=-8581.273 E(ELEC)=-21626.180 | | E(HARM)=0.000 E(CDIH)=2.128 E(NOE )=16.383 E(SANI)=109.725 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-25705.005 grad(E)=10.203 E(BOND)=845.979 E(ANGL)=699.438 | | E(DIHE)=2675.977 E(IMPR)=187.794 E(VDW )=-8667.802 E(ELEC)=-21575.047 | | E(HARM)=0.000 E(CDIH)=2.498 E(NOE )=16.542 E(SANI)=109.617 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0001 ----------------------- | Etotal =-25666.868 grad(E)=26.342 E(BOND)=827.419 E(ANGL)=711.860 | | E(DIHE)=2676.798 E(IMPR)=267.643 E(VDW )=-8779.485 E(ELEC)=-21500.107 | | E(HARM)=0.000 E(CDIH)=2.765 E(NOE )=16.680 E(SANI)=109.560 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-25738.917 grad(E)=8.558 E(BOND)=834.851 E(ANGL)=698.616 | | E(DIHE)=2676.246 E(IMPR)=181.309 E(VDW )=-8714.043 E(ELEC)=-21544.659 | | E(HARM)=0.000 E(CDIH)=2.600 E(NOE )=16.594 E(SANI)=109.567 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0000 ----------------------- | Etotal =-25772.718 grad(E)=6.304 E(BOND)=820.811 E(ANGL)=697.810 | | E(DIHE)=2676.382 E(IMPR)=173.430 E(VDW )=-8745.330 E(ELEC)=-21524.550 | | E(HARM)=0.000 E(CDIH)=2.598 E(NOE )=16.638 E(SANI)=109.494 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-25793.312 grad(E)=8.105 E(BOND)=803.214 E(ANGL)=703.887 | | E(DIHE)=2676.656 E(IMPR)=180.600 E(VDW )=-8793.991 E(ELEC)=-21492.395 | | E(HARM)=0.000 E(CDIH)=2.600 E(NOE )=16.714 E(SANI)=109.404 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0001 ----------------------- | Etotal =-25847.936 grad(E)=7.363 E(BOND)=774.054 E(ANGL)=710.135 | | E(DIHE)=2677.037 E(IMPR)=169.796 E(VDW )=-8860.208 E(ELEC)=-21447.210 | | E(HARM)=0.000 E(CDIH)=2.511 E(NOE )=16.817 E(SANI)=109.132 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-25848.679 grad(E)=8.190 E(BOND)=771.405 E(ANGL)=712.447 | | E(DIHE)=2677.104 E(IMPR)=171.784 E(VDW )=-8868.551 E(ELEC)=-21441.304 | | E(HARM)=0.000 E(CDIH)=2.501 E(NOE )=16.833 E(SANI)=109.102 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-25845.784 grad(E)=21.478 E(BOND)=742.292 E(ANGL)=704.479 | | E(DIHE)=2676.397 E(IMPR)=228.429 E(VDW )=-8930.987 E(ELEC)=-21394.364 | | E(HARM)=0.000 E(CDIH)=2.357 E(NOE )=16.817 E(SANI)=108.795 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-25875.583 grad(E)=9.472 E(BOND)=755.448 E(ANGL)=706.531 | | E(DIHE)=2676.742 E(IMPR)=175.442 E(VDW )=-8899.435 E(ELEC)=-21418.507 | | E(HARM)=0.000 E(CDIH)=2.429 E(NOE )=16.822 E(SANI)=108.943 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0000 ----------------------- | Etotal =-25920.705 grad(E)=7.001 E(BOND)=740.240 E(ANGL)=694.198 | | E(DIHE)=2676.960 E(IMPR)=167.348 E(VDW )=-8931.852 E(ELEC)=-21395.564 | | E(HARM)=0.000 E(CDIH)=2.414 E(NOE )=16.794 E(SANI)=108.757 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-25959.359 grad(E)=7.358 E(BOND)=723.909 E(ANGL)=686.611 | | E(DIHE)=2677.659 E(IMPR)=167.940 E(VDW )=-8995.951 E(ELEC)=-21347.135 | | E(HARM)=0.000 E(CDIH)=2.400 E(NOE )=16.762 E(SANI)=108.446 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0001 ----------------------- | Etotal =-25976.758 grad(E)=16.824 E(BOND)=716.776 E(ANGL)=671.027 | | E(DIHE)=2678.690 E(IMPR)=201.618 E(VDW )=-9054.261 E(ELEC)=-21318.171 | | E(HARM)=0.000 E(CDIH)=2.581 E(NOE )=16.658 E(SANI)=108.325 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-25988.958 grad(E)=10.033 E(BOND)=717.668 E(ANGL)=674.554 | | E(DIHE)=2678.263 E(IMPR)=174.520 E(VDW )=-9032.016 E(ELEC)=-21329.508 | | E(HARM)=0.000 E(CDIH)=2.505 E(NOE )=16.695 E(SANI)=108.360 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0000 ----------------------- | Etotal =-26031.867 grad(E)=5.801 E(BOND)=712.798 E(ANGL)=663.408 | | E(DIHE)=2678.505 E(IMPR)=167.149 E(VDW )=-9066.154 E(ELEC)=-21314.987 | | E(HARM)=0.000 E(CDIH)=2.526 E(NOE )=16.571 E(SANI)=108.317 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-26042.666 grad(E)=7.294 E(BOND)=713.367 E(ANGL)=660.664 | | E(DIHE)=2678.764 E(IMPR)=173.263 E(VDW )=-9092.870 E(ELEC)=-21303.179 | | E(HARM)=0.000 E(CDIH)=2.550 E(NOE )=16.476 E(SANI)=108.300 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0001 ----------------------- | Etotal =-26076.690 grad(E)=5.405 E(BOND)=714.738 E(ANGL)=658.744 | | E(DIHE)=2678.993 E(IMPR)=166.917 E(VDW )=-9127.465 E(ELEC)=-21295.653 | | E(HARM)=0.000 E(CDIH)=2.477 E(NOE )=16.315 E(SANI)=108.244 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-26080.972 grad(E)=7.072 E(BOND)=717.159 E(ANGL)=659.963 | | E(DIHE)=2679.124 E(IMPR)=172.059 E(VDW )=-9144.316 E(ELEC)=-21291.866 | | E(HARM)=0.000 E(CDIH)=2.443 E(NOE )=16.238 E(SANI)=108.223 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-26120.336 grad(E)=10.191 E(BOND)=719.331 E(ANGL)=654.312 | | E(DIHE)=2679.226 E(IMPR)=179.140 E(VDW )=-9190.714 E(ELEC)=-21287.920 | | E(HARM)=0.000 E(CDIH)=2.255 E(NOE )=15.966 E(SANI)=108.069 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-26120.510 grad(E)=10.894 E(BOND)=719.885 E(ANGL)=654.375 | | E(DIHE)=2679.240 E(IMPR)=181.279 E(VDW )=-9193.900 E(ELEC)=-21287.638 | | E(HARM)=0.000 E(CDIH)=2.243 E(NOE )=15.947 E(SANI)=108.060 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0000 ----------------------- | Etotal =-26161.459 grad(E)=6.663 E(BOND)=729.983 E(ANGL)=654.531 | | E(DIHE)=2679.637 E(IMPR)=172.882 E(VDW )=-9238.963 E(ELEC)=-21285.219 | | E(HARM)=0.000 E(CDIH)=2.106 E(NOE )=15.659 E(SANI)=107.924 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-26161.512 grad(E)=6.889 E(BOND)=730.587 E(ANGL)=654.793 | | E(DIHE)=2679.656 E(IMPR)=173.492 E(VDW )=-9240.583 E(ELEC)=-21285.127 | | E(HARM)=0.000 E(CDIH)=2.101 E(NOE )=15.649 E(SANI)=107.920 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0000 ----------------------- | Etotal =-26188.620 grad(E)=5.563 E(BOND)=730.141 E(ANGL)=644.858 | | E(DIHE)=2680.120 E(IMPR)=170.154 E(VDW )=-9254.901 E(ELEC)=-21284.564 | | E(HARM)=0.000 E(CDIH)=2.173 E(NOE )=15.526 E(SANI)=107.872 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-26220.203 grad(E)=7.816 E(BOND)=739.005 E(ANGL)=630.232 | | E(DIHE)=2681.533 E(IMPR)=178.064 E(VDW )=-9291.466 E(ELEC)=-21282.978 | | E(HARM)=0.000 E(CDIH)=2.405 E(NOE )=15.210 E(SANI)=107.793 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-26248.461 grad(E)=14.800 E(BOND)=744.290 E(ANGL)=603.518 | | E(DIHE)=2682.115 E(IMPR)=195.641 E(VDW )=-9327.391 E(ELEC)=-21271.642 | | E(HARM)=0.000 E(CDIH)=2.431 E(NOE )=14.768 E(SANI)=107.809 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-26258.836 grad(E)=9.307 E(BOND)=739.844 E(ANGL)=609.048 | | E(DIHE)=2681.890 E(IMPR)=176.751 E(VDW )=-9315.955 E(ELEC)=-21275.532 | | E(HARM)=0.000 E(CDIH)=2.420 E(NOE )=14.911 E(SANI)=107.788 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0001 ----------------------- | Etotal =-26282.144 grad(E)=9.902 E(BOND)=742.830 E(ANGL)=591.710 | | E(DIHE)=2682.538 E(IMPR)=182.044 E(VDW )=-9339.516 E(ELEC)=-21266.595 | | E(HARM)=0.000 E(CDIH)=2.445 E(NOE )=14.609 E(SANI)=107.792 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-26286.522 grad(E)=6.861 E(BOND)=740.893 E(ANGL)=595.239 | | E(DIHE)=2682.343 E(IMPR)=172.389 E(VDW )=-9333.158 E(ELEC)=-21269.141 | | E(HARM)=0.000 E(CDIH)=2.437 E(NOE )=14.692 E(SANI)=107.786 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0000 ----------------------- | Etotal =-26312.108 grad(E)=5.288 E(BOND)=736.671 E(ANGL)=585.663 | | E(DIHE)=2682.166 E(IMPR)=165.902 E(VDW )=-9342.951 E(ELEC)=-21264.282 | | E(HARM)=0.000 E(CDIH)=2.375 E(NOE )=14.581 E(SANI)=107.767 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-26332.241 grad(E)=7.323 E(BOND)=733.805 E(ANGL)=574.356 | | E(DIHE)=2681.915 E(IMPR)=168.928 E(VDW )=-9360.962 E(ELEC)=-21254.682 | | E(HARM)=0.000 E(CDIH)=2.275 E(NOE )=14.369 E(SANI)=107.755 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0001 ----------------------- | Etotal =-26323.171 grad(E)=19.251 E(BOND)=727.442 E(ANGL)=565.930 | | E(DIHE)=2681.610 E(IMPR)=209.005 E(VDW )=-9390.998 E(ELEC)=-21239.991 | | E(HARM)=0.000 E(CDIH)=2.067 E(NOE )=14.070 E(SANI)=107.693 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-26352.993 grad(E)=7.760 E(BOND)=729.226 E(ANGL)=568.001 | | E(DIHE)=2681.752 E(IMPR)=166.967 E(VDW )=-9375.031 E(ELEC)=-21248.032 | | E(HARM)=0.000 E(CDIH)=2.174 E(NOE )=14.231 E(SANI)=107.718 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0000 ----------------------- | Etotal =-26382.168 grad(E)=5.228 E(BOND)=724.858 E(ANGL)=563.136 | | E(DIHE)=2682.144 E(IMPR)=160.101 E(VDW )=-9392.326 E(ELEC)=-21243.938 | | E(HARM)=0.000 E(CDIH)=2.145 E(NOE )=14.089 E(SANI)=107.623 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-26387.983 grad(E)=6.492 E(BOND)=724.243 E(ANGL)=562.802 | | E(DIHE)=2682.439 E(IMPR)=163.632 E(VDW )=-9403.681 E(ELEC)=-21241.112 | | E(HARM)=0.000 E(CDIH)=2.127 E(NOE )=13.995 E(SANI)=107.572 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-26420.275 grad(E)=5.272 E(BOND)=720.614 E(ANGL)=558.873 | | E(DIHE)=2683.008 E(IMPR)=157.180 E(VDW )=-9422.442 E(ELEC)=-21240.890 | | E(HARM)=0.000 E(CDIH)=2.156 E(NOE )=13.837 E(SANI)=107.389 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-26422.328 grad(E)=6.583 E(BOND)=720.555 E(ANGL)=559.000 | | E(DIHE)=2683.210 E(IMPR)=160.674 E(VDW )=-9428.249 E(ELEC)=-21240.808 | | E(HARM)=0.000 E(CDIH)=2.166 E(NOE )=13.788 E(SANI)=107.337 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-26436.571 grad(E)=13.914 E(BOND)=714.117 E(ANGL)=554.238 | | E(DIHE)=2682.684 E(IMPR)=180.755 E(VDW )=-9448.372 E(ELEC)=-21242.756 | | E(HARM)=0.000 E(CDIH)=2.148 E(NOE )=13.590 E(SANI)=107.025 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-26443.992 grad(E)=8.413 E(BOND)=715.221 E(ANGL)=554.371 | | E(DIHE)=2682.869 E(IMPR)=163.847 E(VDW )=-9441.192 E(ELEC)=-21242.056 | | E(HARM)=0.000 E(CDIH)=2.152 E(NOE )=13.661 E(SANI)=107.134 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0000 ----------------------- | Etotal =-26475.228 grad(E)=5.141 E(BOND)=712.093 E(ANGL)=551.503 | | E(DIHE)=2682.905 E(IMPR)=155.529 E(VDW )=-9453.585 E(ELEC)=-21246.326 | | E(HARM)=0.000 E(CDIH)=2.212 E(NOE )=13.545 E(SANI)=106.896 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-26482.775 grad(E)=5.733 E(BOND)=712.899 E(ANGL)=553.809 | | E(DIHE)=2682.963 E(IMPR)=157.381 E(VDW )=-9462.634 E(ELEC)=-21249.653 | | E(HARM)=0.000 E(CDIH)=2.264 E(NOE )=13.459 E(SANI)=106.737 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-26507.109 grad(E)=6.196 E(BOND)=704.464 E(ANGL)=550.471 | | E(DIHE)=2683.054 E(IMPR)=156.591 E(VDW )=-9473.485 E(ELEC)=-21250.375 | | E(HARM)=0.000 E(CDIH)=2.246 E(NOE )=13.417 E(SANI)=106.509 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-26509.413 grad(E)=8.368 E(BOND)=701.767 E(ANGL)=550.287 | | E(DIHE)=2683.105 E(IMPR)=161.842 E(VDW )=-9477.812 E(ELEC)=-21250.662 | | E(HARM)=0.000 E(CDIH)=2.240 E(NOE )=13.402 E(SANI)=106.419 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-26535.258 grad(E)=6.845 E(BOND)=690.589 E(ANGL)=550.647 | | E(DIHE)=2683.188 E(IMPR)=160.353 E(VDW )=-9494.296 E(ELEC)=-21247.349 | | E(HARM)=0.000 E(CDIH)=2.154 E(NOE )=13.381 E(SANI)=106.075 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-26535.280 grad(E)=6.640 E(BOND)=690.802 E(ANGL)=550.508 | | E(DIHE)=2683.185 E(IMPR)=159.896 E(VDW )=-9493.848 E(ELEC)=-21247.445 | | E(HARM)=0.000 E(CDIH)=2.157 E(NOE )=13.381 E(SANI)=106.085 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0000 ----------------------- | Etotal =-26557.721 grad(E)=4.548 E(BOND)=683.565 E(ANGL)=550.412 | | E(DIHE)=2683.476 E(IMPR)=154.097 E(VDW )=-9506.379 E(ELEC)=-21244.364 | | E(HARM)=0.000 E(CDIH)=2.187 E(NOE )=13.418 E(SANI)=105.867 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-26566.732 grad(E)=5.408 E(BOND)=677.990 E(ANGL)=553.776 | | E(DIHE)=2683.843 E(IMPR)=157.332 E(VDW )=-9520.223 E(ELEC)=-21240.775 | | E(HARM)=0.000 E(CDIH)=2.226 E(NOE )=13.469 E(SANI)=105.631 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-26592.853 grad(E)=6.762 E(BOND)=668.477 E(ANGL)=547.774 | | E(DIHE)=2684.537 E(IMPR)=159.996 E(VDW )=-9541.459 E(ELEC)=-21233.426 | | E(HARM)=0.000 E(CDIH)=2.347 E(NOE )=13.605 E(SANI)=105.297 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-26594.118 grad(E)=8.441 E(BOND)=666.833 E(ANGL)=547.361 | | E(DIHE)=2684.744 E(IMPR)=164.222 E(VDW )=-9547.111 E(ELEC)=-21231.403 | | E(HARM)=0.000 E(CDIH)=2.382 E(NOE )=13.644 E(SANI)=105.210 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0000 ----------------------- | Etotal =-26621.179 grad(E)=6.150 E(BOND)=660.015 E(ANGL)=542.795 | | E(DIHE)=2684.812 E(IMPR)=163.172 E(VDW )=-9573.082 E(ELEC)=-21219.888 | | E(HARM)=0.000 E(CDIH)=2.385 E(NOE )=13.813 E(SANI)=104.800 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-26621.183 grad(E)=6.064 E(BOND)=660.051 E(ANGL)=542.791 | | E(DIHE)=2684.811 E(IMPR)=162.971 E(VDW )=-9572.777 E(ELEC)=-21220.028 | | E(HARM)=0.000 E(CDIH)=2.384 E(NOE )=13.810 E(SANI)=104.804 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0000 ----------------------- | Etotal =-26641.469 grad(E)=4.768 E(BOND)=656.857 E(ANGL)=539.608 | | E(DIHE)=2684.833 E(IMPR)=159.698 E(VDW )=-9587.058 E(ELEC)=-21216.247 | | E(HARM)=0.000 E(CDIH)=2.323 E(NOE )=13.912 E(SANI)=104.605 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-26658.354 grad(E)=6.575 E(BOND)=655.181 E(ANGL)=538.188 | | E(DIHE)=2684.951 E(IMPR)=166.404 E(VDW )=-9615.325 E(ELEC)=-21208.319 | | E(HARM)=0.000 E(CDIH)=2.207 E(NOE )=14.135 E(SANI)=104.224 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-26681.095 grad(E)=11.787 E(BOND)=655.980 E(ANGL)=539.951 | | E(DIHE)=2685.409 E(IMPR)=178.290 E(VDW )=-9654.550 E(ELEC)=-21206.481 | | E(HARM)=0.000 E(CDIH)=2.001 E(NOE )=14.462 E(SANI)=103.841 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-26685.125 grad(E)=8.387 E(BOND)=654.278 E(ANGL)=537.830 | | E(DIHE)=2685.263 E(IMPR)=168.122 E(VDW )=-9643.945 E(ELEC)=-21207.033 | | E(HARM)=0.000 E(CDIH)=2.052 E(NOE )=14.367 E(SANI)=103.941 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0000 ----------------------- | Etotal =-26708.169 grad(E)=6.770 E(BOND)=656.869 E(ANGL)=542.153 | | E(DIHE)=2685.517 E(IMPR)=166.667 E(VDW )=-9670.418 E(ELEC)=-21209.177 | | E(HARM)=0.000 E(CDIH)=1.910 E(NOE )=14.578 E(SANI)=103.731 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-26708.623 grad(E)=5.851 E(BOND)=656.180 E(ANGL)=541.203 | | E(DIHE)=2685.482 E(IMPR)=164.486 E(VDW )=-9667.280 E(ELEC)=-21208.927 | | E(HARM)=0.000 E(CDIH)=1.925 E(NOE )=14.551 E(SANI)=103.755 | ------------------------------------------------------------------------------- NBONDS: found 785238 intra-atom interactions --------------- cycle= 139 ------ stepsize= 0.0000 ----------------------- | Etotal =-26727.169 grad(E)=4.579 E(BOND)=656.073 E(ANGL)=542.748 | | E(DIHE)=2685.749 E(IMPR)=160.444 E(VDW )=-9678.808 E(ELEC)=-21213.587 | | E(HARM)=0.000 E(CDIH)=1.904 E(NOE )=14.625 E(SANI)=103.682 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-26747.040 grad(E)=5.663 E(BOND)=662.053 E(ANGL)=554.985 | | E(DIHE)=2686.546 E(IMPR)=161.376 E(VDW )=-9706.881 E(ELEC)=-21225.330 | | E(HARM)=0.000 E(CDIH)=1.852 E(NOE )=14.835 E(SANI)=103.524 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0001 ----------------------- | Etotal =-26762.398 grad(E)=12.483 E(BOND)=668.609 E(ANGL)=563.769 | | E(DIHE)=2686.739 E(IMPR)=180.376 E(VDW )=-9739.551 E(ELEC)=-21242.399 | | E(HARM)=0.000 E(CDIH)=1.928 E(NOE )=15.037 E(SANI)=103.095 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-26770.204 grad(E)=7.687 E(BOND)=664.543 E(ANGL)=558.494 | | E(DIHE)=2686.649 E(IMPR)=164.192 E(VDW )=-9727.981 E(ELEC)=-21236.199 | | E(HARM)=0.000 E(CDIH)=1.898 E(NOE )=14.958 E(SANI)=103.242 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0000 ----------------------- | Etotal =-26791.468 grad(E)=7.089 E(BOND)=668.335 E(ANGL)=560.373 | | E(DIHE)=2686.692 E(IMPR)=164.335 E(VDW )=-9747.005 E(ELEC)=-21244.063 | | E(HARM)=0.000 E(CDIH)=1.955 E(NOE )=15.047 E(SANI)=102.863 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-26791.613 grad(E)=6.527 E(BOND)=667.823 E(ANGL)=559.968 | | E(DIHE)=2686.686 E(IMPR)=163.113 E(VDW )=-9745.611 E(ELEC)=-21243.473 | | E(HARM)=0.000 E(CDIH)=1.951 E(NOE )=15.039 E(SANI)=102.891 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0000 ----------------------- | Etotal =-26814.411 grad(E)=4.443 E(BOND)=669.395 E(ANGL)=556.635 | | E(DIHE)=2686.651 E(IMPR)=157.357 E(VDW )=-9757.986 E(ELEC)=-21246.072 | | E(HARM)=0.000 E(CDIH)=2.003 E(NOE )=15.069 E(SANI)=102.538 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-26824.088 grad(E)=5.444 E(BOND)=675.103 E(ANGL)=556.617 | | E(DIHE)=2686.661 E(IMPR)=159.300 E(VDW )=-9772.023 E(ELEC)=-21249.065 | | E(HARM)=0.000 E(CDIH)=2.069 E(NOE )=15.114 E(SANI)=102.135 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-26844.421 grad(E)=8.497 E(BOND)=675.861 E(ANGL)=545.530 | | E(DIHE)=2687.274 E(IMPR)=164.335 E(VDW )=-9792.359 E(ELEC)=-21243.789 | | E(HARM)=0.000 E(CDIH)=2.093 E(NOE )=15.099 E(SANI)=101.534 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-26844.581 grad(E)=7.814 E(BOND)=675.542 E(ANGL)=546.100 | | E(DIHE)=2687.221 E(IMPR)=162.769 E(VDW )=-9790.760 E(ELEC)=-21244.225 | | E(HARM)=0.000 E(CDIH)=2.090 E(NOE )=15.100 E(SANI)=101.582 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0000 ----------------------- | Etotal =-26868.482 grad(E)=4.591 E(BOND)=676.697 E(ANGL)=537.048 | | E(DIHE)=2687.201 E(IMPR)=157.025 E(VDW )=-9809.767 E(ELEC)=-21234.907 | | E(HARM)=0.000 E(CDIH)=2.068 E(NOE )=15.058 E(SANI)=101.095 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-26869.157 grad(E)=5.341 E(BOND)=677.598 E(ANGL)=536.180 | | E(DIHE)=2687.205 E(IMPR)=158.165 E(VDW )=-9813.387 E(ELEC)=-21233.038 | | E(HARM)=0.000 E(CDIH)=2.065 E(NOE )=15.051 E(SANI)=101.003 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0000 ----------------------- | Etotal =-26885.176 grad(E)=4.154 E(BOND)=678.109 E(ANGL)=531.607 | | E(DIHE)=2687.381 E(IMPR)=154.764 E(VDW )=-9828.770 E(ELEC)=-21226.273 | | E(HARM)=0.000 E(CDIH)=2.106 E(NOE )=15.038 E(SANI)=100.863 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-26892.922 grad(E)=5.933 E(BOND)=681.221 E(ANGL)=529.000 | | E(DIHE)=2687.648 E(IMPR)=157.220 E(VDW )=-9848.674 E(ELEC)=-21217.219 | | E(HARM)=0.000 E(CDIH)=2.165 E(NOE )=15.027 E(SANI)=100.689 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0001 ----------------------- | Etotal =-26897.873 grad(E)=11.495 E(BOND)=690.802 E(ANGL)=529.456 | | E(DIHE)=2687.750 E(IMPR)=171.491 E(VDW )=-9890.914 E(ELEC)=-21204.458 | | E(HARM)=0.000 E(CDIH)=2.297 E(NOE )=15.058 E(SANI)=100.645 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-26906.176 grad(E)=6.024 E(BOND)=685.422 E(ANGL)=527.707 | | E(DIHE)=2687.693 E(IMPR)=157.655 E(VDW )=-9872.471 E(ELEC)=-21210.122 | | E(HARM)=0.000 E(CDIH)=2.237 E(NOE )=15.042 E(SANI)=100.660 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0000 ----------------------- | Etotal =-26923.835 grad(E)=3.855 E(BOND)=690.434 E(ANGL)=527.546 | | E(DIHE)=2687.729 E(IMPR)=154.858 E(VDW )=-9897.969 E(ELEC)=-21204.482 | | E(HARM)=0.000 E(CDIH)=2.263 E(NOE )=15.069 E(SANI)=100.717 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-26926.015 grad(E)=4.955 E(BOND)=694.039 E(ANGL)=528.985 | | E(DIHE)=2687.760 E(IMPR)=157.173 E(VDW )=-9910.417 E(ELEC)=-21201.667 | | E(HARM)=0.000 E(CDIH)=2.276 E(NOE )=15.085 E(SANI)=100.751 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0001 ----------------------- | Etotal =-26944.592 grad(E)=4.054 E(BOND)=701.934 E(ANGL)=531.316 | | E(DIHE)=2687.770 E(IMPR)=155.793 E(VDW )=-9940.015 E(ELEC)=-21199.632 | | E(HARM)=0.000 E(CDIH)=2.261 E(NOE )=15.142 E(SANI)=100.839 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-26950.336 grad(E)=6.118 E(BOND)=711.968 E(ANGL)=536.681 | | E(DIHE)=2687.811 E(IMPR)=159.961 E(VDW )=-9967.478 E(ELEC)=-21197.669 | | E(HARM)=0.000 E(CDIH)=2.252 E(NOE )=15.201 E(SANI)=100.936 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0001 ----------------------- | Etotal =-26958.589 grad(E)=11.003 E(BOND)=730.389 E(ANGL)=548.457 | | E(DIHE)=2688.068 E(IMPR)=172.798 E(VDW )=-10022.875 E(ELEC)=-21194.004 | | E(HARM)=0.000 E(CDIH)=2.191 E(NOE )=15.332 E(SANI)=101.054 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-26964.980 grad(E)=6.217 E(BOND)=722.058 E(ANGL)=542.472 | | E(DIHE)=2687.957 E(IMPR)=160.600 E(VDW )=-10001.081 E(ELEC)=-21195.479 | | E(HARM)=0.000 E(CDIH)=2.213 E(NOE )=15.278 E(SANI)=101.002 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0000 ----------------------- | Etotal =-26984.716 grad(E)=4.079 E(BOND)=730.682 E(ANGL)=548.556 | | E(DIHE)=2688.059 E(IMPR)=158.950 E(VDW )=-10036.001 E(ELEC)=-21193.546 | | E(HARM)=0.000 E(CDIH)=2.196 E(NOE )=15.379 E(SANI)=101.009 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-26987.846 grad(E)=5.129 E(BOND)=737.545 E(ANGL)=554.570 | | E(DIHE)=2688.138 E(IMPR)=161.754 E(VDW )=-10056.115 E(ELEC)=-21192.387 | | E(HARM)=0.000 E(CDIH)=2.187 E(NOE )=15.442 E(SANI)=101.020 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0001 ----------------------- | Etotal =-27004.013 grad(E)=6.212 E(BOND)=741.493 E(ANGL)=560.628 | | E(DIHE)=2688.276 E(IMPR)=162.503 E(VDW )=-10091.279 E(ELEC)=-21184.370 | | E(HARM)=0.000 E(CDIH)=2.197 E(NOE )=15.564 E(SANI)=100.975 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-27004.021 grad(E)=6.345 E(BOND)=741.636 E(ANGL)=560.828 | | E(DIHE)=2688.279 E(IMPR)=162.742 E(VDW )=-10092.054 E(ELEC)=-21184.191 | | E(HARM)=0.000 E(CDIH)=2.198 E(NOE )=15.567 E(SANI)=100.974 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0000 ----------------------- | Etotal =-27019.661 grad(E)=5.167 E(BOND)=742.502 E(ANGL)=565.289 | | E(DIHE)=2687.687 E(IMPR)=161.715 E(VDW )=-10125.453 E(ELEC)=-21170.221 | | E(HARM)=0.000 E(CDIH)=2.205 E(NOE )=15.685 E(SANI)=100.930 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-27019.679 grad(E)=5.000 E(BOND)=742.388 E(ANGL)=565.049 | | E(DIHE)=2687.705 E(IMPR)=161.428 E(VDW )=-10124.397 E(ELEC)=-21170.669 | | E(HARM)=0.000 E(CDIH)=2.205 E(NOE )=15.681 E(SANI)=100.931 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0000 ----------------------- | Etotal =-27033.496 grad(E)=3.689 E(BOND)=738.754 E(ANGL)=563.822 | | E(DIHE)=2687.504 E(IMPR)=159.491 E(VDW )=-10143.914 E(ELEC)=-21158.093 | | E(HARM)=0.000 E(CDIH)=2.251 E(NOE )=15.772 E(SANI)=100.916 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-27039.162 grad(E)=4.974 E(BOND)=736.839 E(ANGL)=565.407 | | E(DIHE)=2687.296 E(IMPR)=161.879 E(VDW )=-10166.319 E(ELEC)=-21143.365 | | E(HARM)=0.000 E(CDIH)=2.308 E(NOE )=15.882 E(SANI)=100.911 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0001 ----------------------- | Etotal =-27048.075 grad(E)=9.373 E(BOND)=726.414 E(ANGL)=563.880 | | E(DIHE)=2686.834 E(IMPR)=171.527 E(VDW )=-10204.863 E(ELEC)=-21111.213 | | E(HARM)=0.000 E(CDIH)=2.346 E(NOE )=16.071 E(SANI)=100.929 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-27051.791 grad(E)=5.883 E(BOND)=729.282 E(ANGL)=563.296 | | E(DIHE)=2686.986 E(IMPR)=163.394 E(VDW )=-10191.479 E(ELEC)=-21122.522 | | E(HARM)=0.000 E(CDIH)=2.332 E(NOE )=16.003 E(SANI)=100.918 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0000 ----------------------- | Etotal =-27066.006 grad(E)=4.276 E(BOND)=720.363 E(ANGL)=561.875 | | E(DIHE)=2687.125 E(IMPR)=162.211 E(VDW )=-10216.275 E(ELEC)=-21100.684 | | E(HARM)=0.000 E(CDIH)=2.325 E(NOE )=16.122 E(SANI)=100.931 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-27066.233 grad(E)=4.779 E(BOND)=719.350 E(ANGL)=562.046 | | E(DIHE)=2687.149 E(IMPR)=163.152 E(VDW )=-10219.778 E(ELEC)=-21097.551 | | E(HARM)=0.000 E(CDIH)=2.324 E(NOE )=16.140 E(SANI)=100.935 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0000 ----------------------- | Etotal =-27080.856 grad(E)=3.705 E(BOND)=711.509 E(ANGL)=560.495 | | E(DIHE)=2687.242 E(IMPR)=161.218 E(VDW )=-10237.925 E(ELEC)=-21082.828 | | E(HARM)=0.000 E(CDIH)=2.277 E(NOE )=16.212 E(SANI)=100.945 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-27085.998 grad(E)=5.636 E(BOND)=705.441 E(ANGL)=561.469 | | E(DIHE)=2687.370 E(IMPR)=164.152 E(VDW )=-10256.411 E(ELEC)=-21067.510 | | E(HARM)=0.000 E(CDIH)=2.232 E(NOE )=16.294 E(SANI)=100.965 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-27095.646 grad(E)=9.180 E(BOND)=696.658 E(ANGL)=564.139 | | E(DIHE)=2687.384 E(IMPR)=169.950 E(VDW )=-10291.620 E(ELEC)=-21041.842 | | E(HARM)=0.000 E(CDIH)=2.150 E(NOE )=16.451 E(SANI)=101.084 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-27099.069 grad(E)=5.760 E(BOND)=698.799 E(ANGL)=562.270 | | E(DIHE)=2687.370 E(IMPR)=163.295 E(VDW )=-10279.885 E(ELEC)=-21050.530 | | E(HARM)=0.000 E(CDIH)=2.177 E(NOE )=16.394 E(SANI)=101.040 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0000 ----------------------- | Etotal =-27116.514 grad(E)=3.756 E(BOND)=695.643 E(ANGL)=563.588 | | E(DIHE)=2687.434 E(IMPR)=160.263 E(VDW )=-10305.357 E(ELEC)=-21038.008 | | E(HARM)=0.000 E(CDIH)=2.185 E(NOE )=16.533 E(SANI)=101.205 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-27119.701 grad(E)=4.629 E(BOND)=695.703 E(ANGL)=566.536 | | E(DIHE)=2687.497 E(IMPR)=161.777 E(VDW )=-10321.461 E(ELEC)=-21029.896 | | E(HARM)=0.000 E(CDIH)=2.192 E(NOE )=16.630 E(SANI)=101.321 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0001 ----------------------- | Etotal =-27136.067 grad(E)=5.290 E(BOND)=696.035 E(ANGL)=567.197 | | E(DIHE)=2687.535 E(IMPR)=161.095 E(VDW )=-10347.957 E(ELEC)=-21020.626 | | E(HARM)=0.000 E(CDIH)=2.215 E(NOE )=16.802 E(SANI)=101.636 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-27136.487 grad(E)=6.203 E(BOND)=696.553 E(ANGL)=567.915 | | E(DIHE)=2687.548 E(IMPR)=162.469 E(VDW )=-10352.839 E(ELEC)=-21018.884 | | E(HARM)=0.000 E(CDIH)=2.220 E(NOE )=16.835 E(SANI)=101.697 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0001 ----------------------- | Etotal =-27148.232 grad(E)=6.496 E(BOND)=700.284 E(ANGL)=572.662 | | E(DIHE)=2687.476 E(IMPR)=162.551 E(VDW )=-10384.142 E(ELEC)=-21008.458 | | E(HARM)=0.000 E(CDIH)=2.229 E(NOE )=17.053 E(SANI)=102.113 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-27149.398 grad(E)=4.822 E(BOND)=698.922 E(ANGL)=570.866 | | E(DIHE)=2687.487 E(IMPR)=159.971 E(VDW )=-10377.017 E(ELEC)=-21010.869 | | E(HARM)=0.000 E(CDIH)=2.227 E(NOE )=17.002 E(SANI)=102.015 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0000 ----------------------- | Etotal =-27161.093 grad(E)=3.439 E(BOND)=699.027 E(ANGL)=570.987 | | E(DIHE)=2687.519 E(IMPR)=157.342 E(VDW )=-10392.134 E(ELEC)=-21005.324 | | E(HARM)=0.000 E(CDIH)=2.209 E(NOE )=17.099 E(SANI)=102.182 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-27166.115 grad(E)=4.592 E(BOND)=700.685 E(ANGL)=573.254 | | E(DIHE)=2687.582 E(IMPR)=159.274 E(VDW )=-10410.117 E(ELEC)=-20998.598 | | E(HARM)=0.000 E(CDIH)=2.191 E(NOE )=17.220 E(SANI)=102.394 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0001 ----------------------- | Etotal =-27182.647 grad(E)=5.649 E(BOND)=699.609 E(ANGL)=572.692 | | E(DIHE)=2687.610 E(IMPR)=160.408 E(VDW )=-10442.268 E(ELEC)=-20982.795 | | E(HARM)=0.000 E(CDIH)=2.121 E(NOE )=17.378 E(SANI)=102.598 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-27182.766 grad(E)=6.140 E(BOND)=699.762 E(ANGL)=572.968 | | E(DIHE)=2687.617 E(IMPR)=161.274 E(VDW )=-10445.172 E(ELEC)=-20981.341 | | E(HARM)=0.000 E(CDIH)=2.115 E(NOE )=17.393 E(SANI)=102.618 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0001 ----------------------- | Etotal =-27193.461 grad(E)=6.567 E(BOND)=702.144 E(ANGL)=574.850 | | E(DIHE)=2688.019 E(IMPR)=163.785 E(VDW )=-10483.237 E(ELEC)=-20961.443 | | E(HARM)=0.000 E(CDIH)=2.068 E(NOE )=17.554 E(SANI)=102.798 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-27195.032 grad(E)=4.671 E(BOND)=700.976 E(ANGL)=573.618 | | E(DIHE)=2687.903 E(IMPR)=160.157 E(VDW )=-10473.335 E(ELEC)=-20966.689 | | E(HARM)=0.000 E(CDIH)=2.080 E(NOE )=17.510 E(SANI)=102.747 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0000 ----------------------- | Etotal =-27207.207 grad(E)=3.601 E(BOND)=700.093 E(ANGL)=570.241 | | E(DIHE)=2687.860 E(IMPR)=159.118 E(VDW )=-10490.743 E(ELEC)=-20956.158 | | E(HARM)=0.000 E(CDIH)=2.070 E(NOE )=17.541 E(SANI)=102.770 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-27217.075 grad(E)=5.308 E(BOND)=701.662 E(ANGL)=567.712 | | E(DIHE)=2687.829 E(IMPR)=163.305 E(VDW )=-10525.221 E(ELEC)=-20934.856 | | E(HARM)=0.000 E(CDIH)=2.054 E(NOE )=17.610 E(SANI)=102.830 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0001 ----------------------- | Etotal =-27218.268 grad(E)=11.813 E(BOND)=709.312 E(ANGL)=565.369 | | E(DIHE)=2687.497 E(IMPR)=178.416 E(VDW )=-10581.130 E(ELEC)=-20900.486 | | E(HARM)=0.000 E(CDIH)=2.098 E(NOE )=17.689 E(SANI)=102.967 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-27228.393 grad(E)=5.577 E(BOND)=704.440 E(ANGL)=565.032 | | E(DIHE)=2687.644 E(IMPR)=163.301 E(VDW )=-10554.215 E(ELEC)=-20917.213 | | E(HARM)=0.000 E(CDIH)=2.074 E(NOE )=17.648 E(SANI)=102.896 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0000 ----------------------- | Etotal =-27242.516 grad(E)=3.732 E(BOND)=709.300 E(ANGL)=562.882 | | E(DIHE)=2687.613 E(IMPR)=162.163 E(VDW )=-10587.179 E(ELEC)=-20900.135 | | E(HARM)=0.000 E(CDIH)=2.135 E(NOE )=17.696 E(SANI)=103.007 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-27243.442 grad(E)=4.408 E(BOND)=711.515 E(ANGL)=562.997 | | E(DIHE)=2687.610 E(IMPR)=163.914 E(VDW )=-10597.895 E(ELEC)=-20894.498 | | E(HARM)=0.000 E(CDIH)=2.157 E(NOE )=17.714 E(SANI)=103.045 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-27258.188 grad(E)=3.099 E(BOND)=715.577 E(ANGL)=561.856 | | E(DIHE)=2687.566 E(IMPR)=161.706 E(VDW )=-10624.641 E(ELEC)=-20883.329 | | E(HARM)=0.000 E(CDIH)=2.175 E(NOE )=17.765 E(SANI)=103.139 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-27263.217 grad(E)=4.172 E(BOND)=722.124 E(ANGL)=563.746 | | E(DIHE)=2687.560 E(IMPR)=163.434 E(VDW )=-10651.384 E(ELEC)=-20871.956 | | E(HARM)=0.000 E(CDIH)=2.195 E(NOE )=17.821 E(SANI)=103.244 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0001 ----------------------- | Etotal =-27265.672 grad(E)=10.784 E(BOND)=732.487 E(ANGL)=571.894 | | E(DIHE)=2687.126 E(IMPR)=176.935 E(VDW )=-10699.621 E(ELEC)=-20857.917 | | E(HARM)=0.000 E(CDIH)=2.164 E(NOE )=17.964 E(SANI)=103.297 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-27272.454 grad(E)=5.585 E(BOND)=726.868 E(ANGL)=567.053 | | E(DIHE)=2687.316 E(IMPR)=164.914 E(VDW )=-10677.543 E(ELEC)=-20864.404 | | E(HARM)=0.000 E(CDIH)=2.178 E(NOE )=17.896 E(SANI)=103.269 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0000 ----------------------- | Etotal =-27284.770 grad(E)=3.399 E(BOND)=731.282 E(ANGL)=572.039 | | E(DIHE)=2686.970 E(IMPR)=162.193 E(VDW )=-10702.995 E(ELEC)=-20857.635 | | E(HARM)=0.000 E(CDIH)=2.147 E(NOE )=17.978 E(SANI)=103.251 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-27286.308 grad(E)=4.152 E(BOND)=734.252 E(ANGL)=575.613 | | E(DIHE)=2686.807 E(IMPR)=163.420 E(VDW )=-10715.549 E(ELEC)=-20854.249 | | E(HARM)=0.000 E(CDIH)=2.131 E(NOE )=18.020 E(SANI)=103.246 | ------------------------------------------------------------------------------- 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 5866 SELRPN> (not resname TIP* ) SELRPN: 2290 atoms have been selected out of 5866 IGROup> end CNSsolve> CNSsolve> {* -- prepare names for output files -- *} CNSsolve> if ( $count < 10 ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($filename= $outname+"0"+encode($count)+".pdb") CNSsolve> evaluate ($waternam= $outwatr+"0"+encode($count)+"_waterEnd.pdb") CNSsolve> evaluate ($viofile= $outname+"0"+encode($count)+".vio") CNSsolve> else CNSsolve> evaluate ($filename= $outname+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "refinedPDB/resa_15.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_15_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_15.vio" (string) CNSsolve> end if CNSsolve> CNSsolve> set display_file=$viofile end ASSFIL: file resa_15.vio opened. CNSsolve> set print_file=$viofile end CNSsolve> energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 7060 exclusions and 5857 interactions(1-4) --------------- cycle= 1 -------------------------------------------------- | Etotal =-4956.916 grad(E)=7.393 E(BOND)=420.650 E(ANGL)=545.871 | | E(DIHE)=671.702 E(IMPR)=163.420 E(VDW )=-1107.465 E(ELEC)=-5774.492 | | E(HARM)=0.000 E(CDIH)=2.131 E(NOE )=18.020 E(SANI)=103.246 | ------------------------------------------------------------------------------- CNSsolve> CNSsolve> @TOPOWAT:print_coorheader.cns ASSFIL: file print_coorheader.cns opened. CNSsolve>!$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 =-4956.916 grad(E)=7.393 E(BOND)=420.650 E(ANGL)=545.871 | | E(DIHE)=671.702 E(IMPR)=163.420 E(VDW )=-1107.465 E(ELEC)=-5774.492 | | E(HARM)=0.000 E(CDIH)=2.131 E(NOE )=18.020 E(SANI)=103.246 | ------------------------------------------------------------------------------- CNSsolve>set echo on end CNSsolve> CNSsolve>! noe CNSsolve>print threshold=0.2 noe CNSsolve>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.951246E-02 (real) CNSsolve>evaluate ($vio_noe=$violations) EVALUATE: symbol $VIO_NOE set to 2.00000 (real) CNSsolve> CNSsolve>! dihe CNSsolve>print threshold=5.0 cdih Total number of dihedral angle restraints= 196 overall scale = 200.0000 Number of dihedral angle restraints= 196 Number of violations greater than 5.000: 0 RMS deviation= 0.422 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.422487 (real) CNSsolve>evaluate ($vio_cdih=$violations) EVALUATE: symbol $VIO_CDIH set to 0.00000 (real) CNSsolve> CNSsolve>print thres=0.05 bonds Number of violations greater 0.050: 1 RMS deviation= 0.014 CNSsolve>evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.135237E-01 (real) CNSsolve> CNSsolve>print thres=5. angles Number of violations greater 5.000: 0 RMS deviation= 0.925 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.924859 (real) CNSsolve> CNSsolve>print thres=5. impropers Number of violations greater 5.000: 44 RMS deviation= 1.866 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.86562 (real) CNSsolve> CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 1205 RMS deviation= 41.405 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 41.4054 (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 $RMS_SANI set to 1.60071 (real) CNSsolve> evaluate ($vio_sani=$violations) EVALUATE: symbol $VIO_SANI set to 8.00000 (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, $sani CNSsolve> do (q=1) (all) SELRPN: 5866 atoms have been selected out of 5866 CNSsolve> CNSsolve> write coordinates sele= ((not resn TIP3) and not resn ANI) output =$filename end SELRPN: 2282 atoms have been selected out of 5866 ASSFIL: file resa_15.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_15_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: 23611368 bytes Maximum dynamic memory overhead: 3856 bytes Program started at: 14:40:21 on 29-Apr-2011 Program stopped at: 14:47:29 on 29-Apr-2011 CPU time used: 427.9959 seconds ============================================================