============================================================ | | | 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: 14:40:20 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 = 332250670 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.332251E+09 (real) CNSsolve>evaluate ($count = 17 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 17.0000 (real) CNSsolve>evaluate ($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_17.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB1 set to "ORI1_or36_17.pdb" (string) CNSsolve> evaluate ($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 = 6.348 ) EVALUATE: symbol $DA1 set to 6.34800 (real) CNSsolve> evaluate ($rhomb1 = 0.587 ) EVALUATE: symbol $RHOMB1 set to 0.587000 (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_17.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB2 set to "ORI2_or36_17.pdb" (string) CNSsolve> evaluate ($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 = -6.580 ) EVALUATE: symbol $DA2 set to -6.58000 (real) CNSsolve> evaluate ($rhomb2 = 0.295 ) EVALUATE: symbol $RHOMB2 set to 0.295000 (real) CNSsolve> end if CNSsolve>end if CNSsolve> CNSsolve>{******************* not yet developed CNSsolve>evaluate ($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 $PDBFILE set to "cnsPDB/sa_cns_17.pdb" (string) CNSsolve> structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 1000000) NBOND= 0(MAXB= 1000000) -> NTHETA= 0(MAXT= 2000000) NGRP= 0(MAXGRP= 1000000) -> NPHI= 0(MAXP= 2000000) NIMPHI= 0(MAXIMP= 1000000) -> NNB= 0(MAXNB= 1000000) CNSsolve> structure STRUcture> @@$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_17.pdb opened. COOR>REMARK FILENAME="sa_cns_17.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 14:40:18 created by user: gliu COOR>REMARK VERSION:1.3 COOR>ATOM 1 HA MET A 1 4.383 0.275 -3.362 1.00 71.22 A COOR>ATOM 2 CB MET A 1 6.509 0.407 -3.565 1.00 23.23 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_17.pdb opened. COOR>ATOM 9900 X ANI 900 -9.209 5.363 28.979 1.00 0.00 COOR>ATOM 9901 Y ANI 900 -9.801 4.288 29.682 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_17.pdb opened. COOR>ATOM 9904 X ANI 901 -26.745 1.033 30.230 1.00 0.00 COOR>ATOM 9905 Y ANI 901 -27.758 1.790 29.596 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 = 19.803000 CNSsolve> evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 19.8030 (real) CNSsolve> show min (x) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -19.069000 CNSsolve> evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -19.0690 (real) CNSsolve> evaluate ($x_centr = -0.5*($xmin + $xmax) ) EVALUATE: symbol $X_CENTR set to -0.367000 (real) CNSsolve> show max (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 14.115000 CNSsolve> evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 14.1150 (real) CNSsolve> show min (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -28.886000 CNSsolve> evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -28.8860 (real) CNSsolve> evaluate ($y_centr = -0.5*($ymin + $ymax) ) EVALUATE: symbol $Y_CENTR set to 7.38550 (real) CNSsolve> show max (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 7.528000 CNSsolve> evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 7.52800 (real) CNSsolve> show min (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -38.957000 CNSsolve> evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -38.9570 (real) CNSsolve> evaluate ($z_centr = -0.5*($zmin + $zmax) ) EVALUATE: symbol $Z_CENTR set to 15.7145 (real) CNSsolve> CNSsolve> coord translate COOR-TRAN> selection = ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 COOR: using atom subset. COOR-TRAN> vector = ( $x_centr $y_centr $z_centr ) COOR-TRAN> end COOR: translation vector =( -0.367000 7.385500 15.714500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> do (refx = x) (all) SELRPN: 2290 atoms have been selected out of 2290 CNSsolve> do (refy = y) (all) SELRPN: 2290 atoms have been selected out of 2290 CNSsolve> do (refz = z) (all) SELRPN: 2290 atoms have been selected out of 2290 CNSsolve> CNSsolve> {* ------- generate water layer ------ *} CNSsolve> if ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> do (segid = "PROT") (segid " ") SELRPN: 8 atoms have been selected out of 2290 CNSsolve> @TOPOWAT:generate_water.cns ASSFIL: file generate_water.cns opened. CNSsolve>!$Revision: 2.2 $ CNSsolve>!$Date: 2002/07/23 16:19:27 $ CNSsolve>!$RCSfile: generate_water.cns,v $ CNSsolve> CNSsolve>! generate_water.cns CNSsolve>! soaks a protein structure in a layer of water CNSsolve>! can be applied iteratively (using dyncount > 1) CNSsolve>! CNSsolve>! ************************************ CNSsolve>! * Authors and copyright: * CNSsolve>! * Michael Nilges, Jens Linge, EMBL * CNSsolve>! * No warranty implied or expressed * CNSsolve>! * All rights reserved * CNSsolve>! ************************************ CNSsolve> CNSsolve>eval ($boxlength = 18.856) ! length of Brooks' water box EVALUATE: symbol $BOXLENGTH set to 18.8560 (real) CNSsolve>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) EVALUATE: symbol $THICKNESS set to 8.00000 (real) CNSsolve>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) EVALUATE: symbol $PW_DIST set to 4.00000 (real) CNSsolve>eval ($water_diam = 2.4) ! diameter of water molecule EVALUATE: symbol $WATER_DIAM set to 2.40000 (real) CNSsolve>eval ($dyncount = 1) ! iteration number (usually 1) EVALUATE: symbol $DYNCOUNT set to 1.00000 (real) CNSsolve> CNSsolve>eval ($water = "WAT" + encode($dyncount)) EVALUATE: symbol $WATER set to "WAT1" (string) CNSsolve> CNSsolve>!evaluate ($par_nonbonded = "OPLSX") {* Added 2010, RTT *} CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>show max (x) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 19.436000 CNSsolve>evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 19.4360 (real) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -19.436000 CNSsolve>evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -19.4360 (real) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 21.500500 CNSsolve>evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 21.5005 (real) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -21.500500 CNSsolve>evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -21.5005 (real) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 23.242500 CNSsolve>evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 23.2425 (real) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -23.242500 CNSsolve>evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -23.2425 (real) CNSsolve> CNSsolve> CNSsolve>! loop over several iterations of water filling and dynamics CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>! determine how many boxes are necessary in each dimension CNSsolve>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) EVALUATE: symbol $XBOX set to 3.00000 (real) CNSsolve>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) EVALUATE: symbol $YBOX set to 3.00000 (real) CNSsolve>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) EVALUATE: symbol $ZBOX set to 4.00000 (real) CNSsolve> CNSsolve>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $XMTRAN set to 20.4080 (real) CNSsolve>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $YMTRAN set to 22.4725 (real) CNSsolve>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $ZMTRAN set to 24.2145 (real) CNSsolve> CNSsolve>set echo on message on end CNSsolve>eval ($xcount=0) EVALUATE: symbol $XCOUNT set to 0.00000 (real) CNSsolve>eval ($xtrans = $xmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $XTRANS set to -39.2640 (real) CNSsolve>while ($xtrans < $xmtran) loop wat1 NEXTCD: condition evaluated as true CNSsolve> eval ($xcount=$xcount+1) EVALUATE: symbol $XCOUNT set to 1.00000 (real) CNSsolve> eval ($xtrans = $xtrans + $boxlength) EVALUATE: symbol $XTRANS set to -20.4080 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -41.3285 (real) CNSsolve> while ($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 $YTRANS set to -22.4725 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.0705 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -24.2145 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2938(MAXA= 1000000) NBOND= 2732(MAXB= 1000000) -> NTHETA= 4406(MAXT= 2000000) NGRP= 354(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2938 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2938 COOR: using atom subset. COOR: translation vector =( -20.408000 -22.472500 -24.214500 ) COOR: selected 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 $ZTRANS set to -5.35850 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-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 =( -20.408000 -22.472500 -5.358500 ) COOR: selected 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: 2 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 $thickness) SELRPN: 190 atoms have been selected out of 2947 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 576 atoms have been selected out of 2947 Status of internal molecular topology database: -> NATOM= 2371(MAXA= 1000000) NBOND= 2354(MAXB= 1000000) -> NTHETA= 4217(MAXT= 2000000) NGRP= 165(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 72 atoms have been selected out of 2371 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.4975 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3019(MAXA= 1000000) NBOND= 2786(MAXB= 1000000) -> NTHETA= 4433(MAXT= 2000000) NGRP= 381(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3019 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3019 COOR: using atom subset. COOR: translation vector =( -20.408000 -22.472500 13.497500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3019 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 1 atoms have been selected out of 3019 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3019 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 198 atoms have been selected out of 3019 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 597 atoms have been selected out of 3019 Status of internal molecular topology database: -> NATOM= 2422(MAXA= 1000000) NBOND= 2388(MAXB= 1000000) -> NTHETA= 4234(MAXT= 2000000) NGRP= 182(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 51 atoms have been selected out of 2422 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.3535 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3070(MAXA= 1000000) NBOND= 2820(MAXB= 1000000) -> NTHETA= 4450(MAXT= 2000000) NGRP= 398(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3070 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3070 COOR: using atom subset. COOR: translation vector =( -20.408000 -22.472500 32.353500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3070 CNSsolve> ! all new water 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 3070 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3070 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3070 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3070 Status of internal molecular topology database: -> NATOM= 2422(MAXA= 1000000) NBOND= 2388(MAXB= 1000000) -> NTHETA= 4234(MAXT= 2000000) NGRP= 182(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2422 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -3.61650 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.0705 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -24.2145 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3070(MAXA= 1000000) NBOND= 2820(MAXB= 1000000) -> NTHETA= 4450(MAXT= 2000000) NGRP= 398(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3070 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3070 COOR: using atom subset. COOR: translation vector =( -20.408000 -3.616500 -24.214500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3070 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 19 atoms have been selected out of 3070 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3070 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 162 atoms have been selected out of 3070 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 543 atoms have been selected out of 3070 Status of internal molecular topology database: -> NATOM= 2527(MAXA= 1000000) NBOND= 2458(MAXB= 1000000) -> NTHETA= 4269(MAXT= 2000000) NGRP= 217(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 105 atoms have been selected out of 2527 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.35850 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3175(MAXA= 1000000) NBOND= 2890(MAXB= 1000000) -> NTHETA= 4485(MAXT= 2000000) NGRP= 433(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3175 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3175 COOR: using atom subset. COOR: translation vector =( -20.408000 -3.616500 -5.358500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3175 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 73 atoms have been selected out of 3175 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3175 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 81 atoms have been selected out of 3175 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 462 atoms have been selected out of 3175 Status of internal molecular topology database: -> NATOM= 2713(MAXA= 1000000) NBOND= 2582(MAXB= 1000000) -> NTHETA= 4331(MAXT= 2000000) NGRP= 279(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 186 atoms have been selected out of 2713 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.4975 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3361(MAXA= 1000000) NBOND= 3014(MAXB= 1000000) -> NTHETA= 4547(MAXT= 2000000) NGRP= 495(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3361 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3361 COOR: using atom subset. COOR: translation vector =( -20.408000 -3.616500 13.497500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3361 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 73 atoms have been selected out of 3361 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3361 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 69 atoms have been selected out of 3361 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 426 atoms have been selected out of 3361 Status of internal molecular topology database: -> NATOM= 2935(MAXA= 1000000) NBOND= 2730(MAXB= 1000000) -> NTHETA= 4405(MAXT= 2000000) NGRP= 353(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 222 atoms have been selected out of 2935 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.3535 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3583(MAXA= 1000000) NBOND= 3162(MAXB= 1000000) -> NTHETA= 4621(MAXT= 2000000) NGRP= 569(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3583 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3583 COOR: using atom subset. COOR: translation vector =( -20.408000 -3.616500 32.353500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3583 CNSsolve> ! all new water 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 3583 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3583 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 205 atoms have been selected out of 3583 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 615 atoms have been selected out of 3583 Status of internal molecular topology database: -> NATOM= 2968(MAXA= 1000000) NBOND= 2752(MAXB= 1000000) -> NTHETA= 4416(MAXT= 2000000) NGRP= 364(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 33 atoms have been selected out of 2968 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 15.2395 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.0705 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -24.2145 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3616(MAXA= 1000000) NBOND= 3184(MAXB= 1000000) -> NTHETA= 4632(MAXT= 2000000) NGRP= 580(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3616 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3616 COOR: using atom subset. COOR: translation vector =( -20.408000 15.239500 -24.214500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3616 CNSsolve> ! all new water 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 3616 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3616 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 198 atoms have been selected out of 3616 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 606 atoms have been selected out of 3616 Status of internal molecular topology database: -> NATOM= 3010(MAXA= 1000000) NBOND= 2780(MAXB= 1000000) -> NTHETA= 4430(MAXT= 2000000) NGRP= 378(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 42 atoms have been selected out of 3010 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.35850 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3658(MAXA= 1000000) NBOND= 3212(MAXB= 1000000) -> NTHETA= 4646(MAXT= 2000000) NGRP= 594(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3658 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3658 COOR: using atom subset. COOR: translation vector =( -20.408000 15.239500 -5.358500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3658 CNSsolve> ! all new water 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 3658 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3658 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 153 atoms have been selected out of 3658 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 513 atoms have been selected out of 3658 Status of internal molecular topology database: -> NATOM= 3145(MAXA= 1000000) NBOND= 2870(MAXB= 1000000) -> NTHETA= 4475(MAXT= 2000000) NGRP= 423(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 135 atoms have been selected out of 3145 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.4975 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3793(MAXA= 1000000) NBOND= 3302(MAXB= 1000000) -> NTHETA= 4691(MAXT= 2000000) NGRP= 639(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3793 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3793 COOR: using atom subset. COOR: translation vector =( -20.408000 15.239500 13.497500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3793 CNSsolve> ! all new water 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 3793 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3793 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 174 atoms have been selected out of 3793 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 549 atoms have been selected out of 3793 Status of internal molecular topology database: -> NATOM= 3244(MAXA= 1000000) NBOND= 2936(MAXB= 1000000) -> NTHETA= 4508(MAXT= 2000000) NGRP= 456(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 99 atoms have been selected out of 3244 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.3535 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3892(MAXA= 1000000) NBOND= 3368(MAXB= 1000000) -> NTHETA= 4724(MAXT= 2000000) NGRP= 672(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3892 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3892 COOR: using atom subset. COOR: translation vector =( -20.408000 15.239500 32.353500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3892 Status of internal molecular topology database: -> NATOM= 3244(MAXA= 1000000) NBOND= 2936(MAXB= 1000000) -> NTHETA= 4508(MAXT= 2000000) NGRP= 456(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3244 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 34.0955 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.0705 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -24.2145 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3892(MAXA= 1000000) NBOND= 3368(MAXB= 1000000) -> NTHETA= 4724(MAXT= 2000000) NGRP= 672(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3892 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3892 COOR: using atom subset. COOR: translation vector =( -20.408000 34.095500 -24.214500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3892 Status of internal molecular topology database: -> NATOM= 3244(MAXA= 1000000) NBOND= 2936(MAXB= 1000000) -> NTHETA= 4508(MAXT= 2000000) NGRP= 456(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W141" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3244 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.35850 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3892(MAXA= 1000000) NBOND= 3368(MAXB= 1000000) -> NTHETA= 4724(MAXT= 2000000) NGRP= 672(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3892 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3892 COOR: using atom subset. COOR: translation vector =( -20.408000 34.095500 -5.358500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3892 Status of internal molecular topology database: -> NATOM= 3244(MAXA= 1000000) NBOND= 2936(MAXB= 1000000) -> NTHETA= 4508(MAXT= 2000000) NGRP= 456(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W142" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3244 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.4975 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3892(MAXA= 1000000) NBOND= 3368(MAXB= 1000000) -> NTHETA= 4724(MAXT= 2000000) NGRP= 672(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3892 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3892 COOR: using atom subset. COOR: translation vector =( -20.408000 34.095500 13.497500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3892 Status of internal molecular topology database: -> NATOM= 3244(MAXA= 1000000) NBOND= 2936(MAXB= 1000000) -> NTHETA= 4508(MAXT= 2000000) NGRP= 456(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W143" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3244 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.3535 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3892(MAXA= 1000000) NBOND= 3368(MAXB= 1000000) -> NTHETA= 4724(MAXT= 2000000) NGRP= 672(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3892 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3892 COOR: using atom subset. COOR: translation vector =( -20.408000 34.095500 32.353500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3892 Status of internal molecular topology database: -> NATOM= 3244(MAXA= 1000000) NBOND= 2936(MAXB= 1000000) -> NTHETA= 4508(MAXT= 2000000) NGRP= 456(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W144" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3244 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as false CNSsolve> eval ($ycount=$ycount+1) CNSsolve> eval ($ytrans = $ytrans + $boxlength) CNSsolve> CNSsolve> eval ($zcount=0) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) CNSsolve> while ($ztrans < $zmtran) loop wat3 CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve>end loop wat1 CNSsolve>while ($xtrans < $xmtran) loop wat1 NEXTCD: condition evaluated as true CNSsolve> eval ($xcount=$xcount+1) EVALUATE: symbol $XCOUNT set to 2.00000 (real) CNSsolve> eval ($xtrans = $xtrans + $boxlength) EVALUATE: symbol $XTRANS set to -1.55200 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -41.3285 (real) CNSsolve> while ($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 $YTRANS set to -22.4725 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.0705 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -24.2145 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3892(MAXA= 1000000) NBOND= 3368(MAXB= 1000000) -> NTHETA= 4724(MAXT= 2000000) NGRP= 672(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3892 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3892 COOR: using atom subset. COOR: translation vector =( -1.552000 -22.472500 -24.214500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 2 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3892 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 182 atoms have been selected out of 3892 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 552 atoms have been selected out of 3892 Status of internal molecular topology database: -> NATOM= 3340(MAXA= 1000000) NBOND= 3000(MAXB= 1000000) -> NTHETA= 4540(MAXT= 2000000) NGRP= 488(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 96 atoms have been selected out of 3340 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.35850 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3988(MAXA= 1000000) NBOND= 3432(MAXB= 1000000) -> NTHETA= 4756(MAXT= 2000000) NGRP= 704(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3988 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3988 COOR: using atom subset. COOR: translation vector =( -1.552000 -22.472500 -5.358500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3988 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 76 atoms have been selected out of 3988 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3988 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 71 atoms have been selected out of 3988 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 441 atoms have been selected out of 3988 Status of internal molecular topology database: -> NATOM= 3547(MAXA= 1000000) NBOND= 3138(MAXB= 1000000) -> NTHETA= 4609(MAXT= 2000000) NGRP= 557(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 207 atoms have been selected out of 3547 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.4975 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4195(MAXA= 1000000) NBOND= 3570(MAXB= 1000000) -> NTHETA= 4825(MAXT= 2000000) NGRP= 773(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4195 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4195 COOR: using atom subset. COOR: translation vector =( -1.552000 -22.472500 13.497500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4195 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 22 atoms have been selected out of 4195 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4195 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 149 atoms have been selected out of 4195 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 513 atoms have been selected out of 4195 Status of internal molecular topology database: -> NATOM= 3682(MAXA= 1000000) NBOND= 3228(MAXB= 1000000) -> NTHETA= 4654(MAXT= 2000000) NGRP= 602(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 135 atoms have been selected out of 3682 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.3535 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4330(MAXA= 1000000) NBOND= 3660(MAXB= 1000000) -> NTHETA= 4870(MAXT= 2000000) NGRP= 818(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4330 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4330 COOR: using atom subset. COOR: translation vector =( -1.552000 -22.472500 32.353500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4330 CNSsolve> ! all new water 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 4330 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4330 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4330 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4330 Status of internal molecular topology database: -> NATOM= 3682(MAXA= 1000000) NBOND= 3228(MAXB= 1000000) -> NTHETA= 4654(MAXT= 2000000) NGRP= 602(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3682 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -3.61650 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.0705 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -24.2145 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4330(MAXA= 1000000) NBOND= 3660(MAXB= 1000000) -> NTHETA= 4870(MAXT= 2000000) NGRP= 818(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4330 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4330 COOR: using atom subset. COOR: translation vector =( -1.552000 -3.616500 -24.214500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4330 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 74 atoms have been selected out of 4330 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4330 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 78 atoms have been selected out of 4330 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 456 atoms have been selected out of 4330 Status of internal molecular topology database: -> NATOM= 3874(MAXA= 1000000) NBOND= 3356(MAXB= 1000000) -> NTHETA= 4718(MAXT= 2000000) NGRP= 666(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 192 atoms have been selected out of 3874 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.35850 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4522(MAXA= 1000000) NBOND= 3788(MAXB= 1000000) -> NTHETA= 4934(MAXT= 2000000) NGRP= 882(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4522 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4522 COOR: using atom subset. COOR: translation vector =( -1.552000 -3.616500 -5.358500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4522 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 215 atoms have been selected out of 4522 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4522 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 0 atoms have been selected out of 4522 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 4522 Status of internal molecular topology database: -> NATOM= 3877(MAXA= 1000000) NBOND= 3358(MAXB= 1000000) -> NTHETA= 4719(MAXT= 2000000) NGRP= 667(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 3877 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.4975 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4525(MAXA= 1000000) NBOND= 3790(MAXB= 1000000) -> NTHETA= 4935(MAXT= 2000000) NGRP= 883(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4525 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4525 COOR: using atom subset. COOR: translation vector =( -1.552000 -3.616500 13.497500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4525 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 181 atoms have been selected out of 4525 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4525 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 5 atoms have been selected out of 4525 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 558 atoms have been selected out of 4525 Status of internal molecular topology database: -> NATOM= 3967(MAXA= 1000000) NBOND= 3418(MAXB= 1000000) -> NTHETA= 4749(MAXT= 2000000) NGRP= 697(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 90 atoms have been selected out of 3967 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.3535 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4615(MAXA= 1000000) NBOND= 3850(MAXB= 1000000) -> NTHETA= 4965(MAXT= 2000000) NGRP= 913(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4615 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4615 COOR: using atom subset. COOR: translation vector =( -1.552000 -3.616500 32.353500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4615 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 9 atoms have been selected out of 4615 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4615 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 170 atoms have been selected out of 4615 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 537 atoms have been selected out of 4615 Status of internal molecular topology database: -> NATOM= 4078(MAXA= 1000000) NBOND= 3492(MAXB= 1000000) -> NTHETA= 4786(MAXT= 2000000) NGRP= 734(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 111 atoms have been selected out of 4078 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 15.2395 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.0705 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -24.2145 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4726(MAXA= 1000000) NBOND= 3924(MAXB= 1000000) -> NTHETA= 5002(MAXT= 2000000) NGRP= 950(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4726 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4726 COOR: using atom subset. COOR: translation vector =( -1.552000 15.239500 -24.214500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4726 CNSsolve> ! all new water 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 4726 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4726 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 167 atoms have been selected out of 4726 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 540 atoms have been selected out of 4726 Status of internal molecular topology database: -> NATOM= 4186(MAXA= 1000000) NBOND= 3564(MAXB= 1000000) -> NTHETA= 4822(MAXT= 2000000) NGRP= 770(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 108 atoms have been selected out of 4186 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.35850 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4834(MAXA= 1000000) NBOND= 3996(MAXB= 1000000) -> NTHETA= 5038(MAXT= 2000000) NGRP= 986(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4834 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4834 COOR: using atom subset. COOR: translation vector =( -1.552000 15.239500 -5.358500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4834 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 84 atoms have been selected out of 4834 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4834 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 73 atoms have been selected out of 4834 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 471 atoms have been selected out of 4834 Status of internal molecular topology database: -> NATOM= 4363(MAXA= 1000000) NBOND= 3682(MAXB= 1000000) -> NTHETA= 4881(MAXT= 2000000) NGRP= 829(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 177 atoms have been selected out of 4363 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.4975 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5011(MAXA= 1000000) NBOND= 4114(MAXB= 1000000) -> NTHETA= 5097(MAXT= 2000000) NGRP= 1045(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5011 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5011 COOR: using atom subset. COOR: translation vector =( -1.552000 15.239500 13.497500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5011 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 62 atoms have been selected out of 5011 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5011 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 74 atoms have been selected out of 5011 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 408 atoms have been selected out of 5011 Status of internal molecular topology database: -> NATOM= 4603(MAXA= 1000000) NBOND= 3842(MAXB= 1000000) -> NTHETA= 4961(MAXT= 2000000) NGRP= 909(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 240 atoms have been selected out of 4603 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.3535 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5251(MAXA= 1000000) NBOND= 4274(MAXB= 1000000) -> NTHETA= 5177(MAXT= 2000000) NGRP= 1125(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5251 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5251 COOR: using atom subset. COOR: translation vector =( -1.552000 15.239500 32.353500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5251 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 2 atoms have been selected out of 5251 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5251 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 185 atoms have been selected out of 5251 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 561 atoms have been selected out of 5251 Status of internal molecular topology database: -> NATOM= 4690(MAXA= 1000000) NBOND= 3900(MAXB= 1000000) -> NTHETA= 4990(MAXT= 2000000) NGRP= 938(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 87 atoms have been selected out of 4690 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 34.0955 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.0705 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -24.2145 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5338(MAXA= 1000000) NBOND= 4332(MAXB= 1000000) -> NTHETA= 5206(MAXT= 2000000) NGRP= 1154(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5338 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5338 COOR: using atom subset. COOR: translation vector =( -1.552000 34.095500 -24.214500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5338 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5338 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5338 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5338 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5338 Status of internal molecular topology database: -> NATOM= 4690(MAXA= 1000000) NBOND= 3900(MAXB= 1000000) -> NTHETA= 4990(MAXT= 2000000) NGRP= 938(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W241" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4690 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.35850 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5338(MAXA= 1000000) NBOND= 4332(MAXB= 1000000) -> NTHETA= 5206(MAXT= 2000000) NGRP= 1154(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5338 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5338 COOR: using atom subset. COOR: translation vector =( -1.552000 34.095500 -5.358500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5338 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5338 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5338 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5338 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5338 Status of internal molecular topology database: -> NATOM= 4690(MAXA= 1000000) NBOND= 3900(MAXB= 1000000) -> NTHETA= 4990(MAXT= 2000000) NGRP= 938(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W242" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4690 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.4975 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5338(MAXA= 1000000) NBOND= 4332(MAXB= 1000000) -> NTHETA= 5206(MAXT= 2000000) NGRP= 1154(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5338 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5338 COOR: using atom subset. COOR: translation vector =( -1.552000 34.095500 13.497500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5338 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5338 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5338 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 213 atoms have been selected out of 5338 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 639 atoms have been selected out of 5338 Status of internal molecular topology database: -> NATOM= 4699(MAXA= 1000000) NBOND= 3906(MAXB= 1000000) -> NTHETA= 4993(MAXT= 2000000) NGRP= 941(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W243" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 9 atoms have been selected out of 4699 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.3535 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5347(MAXA= 1000000) NBOND= 4338(MAXB= 1000000) -> NTHETA= 5209(MAXT= 2000000) NGRP= 1157(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5347 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5347 COOR: using atom subset. COOR: translation vector =( -1.552000 34.095500 32.353500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5347 CNSsolve> ! all new water 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 5347 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5347 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5347 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5347 Status of internal molecular topology database: -> NATOM= 4699(MAXA= 1000000) NBOND= 3906(MAXB= 1000000) -> NTHETA= 4993(MAXT= 2000000) NGRP= 941(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W244" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4699 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 17.3040 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -41.3285 (real) CNSsolve> while ($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 $YTRANS set to -22.4725 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.0705 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -24.2145 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5347(MAXA= 1000000) NBOND= 4338(MAXB= 1000000) -> NTHETA= 5209(MAXT= 2000000) NGRP= 1157(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5347 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5347 COOR: using atom subset. COOR: translation vector =( 17.304000 -22.472500 -24.214500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5347 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 1 atoms have been selected out of 5347 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5347 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 207 atoms have been selected out of 5347 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 624 atoms have been selected out of 5347 Status of internal molecular topology database: -> NATOM= 4723(MAXA= 1000000) NBOND= 3922(MAXB= 1000000) -> NTHETA= 5001(MAXT= 2000000) NGRP= 949(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 24 atoms have been selected out of 4723 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.35850 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5371(MAXA= 1000000) NBOND= 4354(MAXB= 1000000) -> NTHETA= 5217(MAXT= 2000000) NGRP= 1165(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5371 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5371 COOR: using atom subset. COOR: translation vector =( 17.304000 -22.472500 -5.358500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5371 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 12 atoms have been selected out of 5371 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5371 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 168 atoms have been selected out of 5371 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 540 atoms have been selected out of 5371 Status of internal molecular topology database: -> NATOM= 4831(MAXA= 1000000) NBOND= 3994(MAXB= 1000000) -> NTHETA= 5037(MAXT= 2000000) NGRP= 985(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 108 atoms have been selected out of 4831 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.4975 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5479(MAXA= 1000000) NBOND= 4426(MAXB= 1000000) -> NTHETA= 5253(MAXT= 2000000) NGRP= 1201(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5479 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5479 COOR: using atom subset. COOR: translation vector =( 17.304000 -22.472500 13.497500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5479 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 6 atoms have been selected out of 5479 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5479 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 190 atoms have been selected out of 5479 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 588 atoms have been selected out of 5479 Status of internal molecular topology database: -> NATOM= 4891(MAXA= 1000000) NBOND= 4034(MAXB= 1000000) -> NTHETA= 5057(MAXT= 2000000) NGRP= 1005(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 60 atoms have been selected out of 4891 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.3535 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5539(MAXA= 1000000) NBOND= 4466(MAXB= 1000000) -> NTHETA= 5273(MAXT= 2000000) NGRP= 1221(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5539 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5539 COOR: using atom subset. COOR: translation vector =( 17.304000 -22.472500 32.353500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5539 CNSsolve> ! all new water 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 5539 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5539 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5539 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5539 Status of internal molecular topology database: -> NATOM= 4891(MAXA= 1000000) NBOND= 4034(MAXB= 1000000) -> NTHETA= 5057(MAXT= 2000000) NGRP= 1005(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4891 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -3.61650 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.0705 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -24.2145 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5539(MAXA= 1000000) NBOND= 4466(MAXB= 1000000) -> NTHETA= 5273(MAXT= 2000000) NGRP= 1221(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5539 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5539 COOR: using atom subset. COOR: translation vector =( 17.304000 -3.616500 -24.214500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5539 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 2 atoms have been selected out of 5539 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5539 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 192 atoms have been selected out of 5539 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 582 atoms have been selected out of 5539 Status of internal molecular topology database: -> NATOM= 4957(MAXA= 1000000) NBOND= 4078(MAXB= 1000000) -> NTHETA= 5079(MAXT= 2000000) NGRP= 1027(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 66 atoms have been selected out of 4957 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.35850 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5605(MAXA= 1000000) NBOND= 4510(MAXB= 1000000) -> NTHETA= 5295(MAXT= 2000000) NGRP= 1243(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5605 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5605 COOR: using atom subset. COOR: translation vector =( 17.304000 -3.616500 -5.358500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5605 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 82 atoms have been selected out of 5605 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5605 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 59 atoms have been selected out of 5605 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 423 atoms have been selected out of 5605 Status of internal molecular topology database: -> NATOM= 5182(MAXA= 1000000) NBOND= 4228(MAXB= 1000000) -> NTHETA= 5154(MAXT= 2000000) NGRP= 1102(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 225 atoms have been selected out of 5182 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.4975 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5830(MAXA= 1000000) NBOND= 4660(MAXB= 1000000) -> NTHETA= 5370(MAXT= 2000000) NGRP= 1318(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5830 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5830 COOR: using atom subset. COOR: translation vector =( 17.304000 -3.616500 13.497500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5830 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 48 atoms have been selected out of 5830 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5830 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 103 atoms have been selected out of 5830 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 453 atoms have been selected out of 5830 Status of internal molecular topology database: -> NATOM= 5377(MAXA= 1000000) NBOND= 4358(MAXB= 1000000) -> NTHETA= 5219(MAXT= 2000000) NGRP= 1167(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 195 atoms have been selected out of 5377 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.3535 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6025(MAXA= 1000000) NBOND= 4790(MAXB= 1000000) -> NTHETA= 5435(MAXT= 2000000) NGRP= 1383(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6025 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6025 COOR: using atom subset. COOR: translation vector =( 17.304000 -3.616500 32.353500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6025 CNSsolve> ! all new water 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 6025 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6025 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 212 atoms have been selected out of 6025 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 636 atoms have been selected out of 6025 Status of internal molecular topology database: -> NATOM= 5389(MAXA= 1000000) NBOND= 4366(MAXB= 1000000) -> NTHETA= 5223(MAXT= 2000000) NGRP= 1171(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 12 atoms have been selected out of 5389 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 15.2395 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.0705 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -24.2145 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6037(MAXA= 1000000) NBOND= 4798(MAXB= 1000000) -> NTHETA= 5439(MAXT= 2000000) NGRP= 1387(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6037 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6037 COOR: using atom subset. COOR: translation vector =( 17.304000 15.239500 -24.214500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6037 CNSsolve> ! all new water 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 6037 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6037 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6037 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6037 Status of internal molecular topology database: -> NATOM= 5389(MAXA= 1000000) NBOND= 4366(MAXB= 1000000) -> NTHETA= 5223(MAXT= 2000000) NGRP= 1171(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5389 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.35850 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6037(MAXA= 1000000) NBOND= 4798(MAXB= 1000000) -> NTHETA= 5439(MAXT= 2000000) NGRP= 1387(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6037 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6037 COOR: using atom subset. COOR: translation vector =( 17.304000 15.239500 -5.358500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6037 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 12 atoms have been selected out of 6037 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6037 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 166 atoms have been selected out of 6037 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 534 atoms have been selected out of 6037 Status of internal molecular topology database: -> NATOM= 5503(MAXA= 1000000) NBOND= 4442(MAXB= 1000000) -> NTHETA= 5261(MAXT= 2000000) NGRP= 1209(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 114 atoms have been selected out of 5503 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.4975 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6151(MAXA= 1000000) NBOND= 4874(MAXB= 1000000) -> NTHETA= 5477(MAXT= 2000000) NGRP= 1425(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6151 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6151 COOR: using atom subset. COOR: translation vector =( 17.304000 15.239500 13.497500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6151 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 88 atoms have been selected out of 6151 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6151 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 47 atoms have been selected out of 6151 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 405 atoms have been selected out of 6151 Status of internal molecular topology database: -> NATOM= 5746(MAXA= 1000000) NBOND= 4604(MAXB= 1000000) -> NTHETA= 5342(MAXT= 2000000) NGRP= 1290(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 243 atoms have been selected out of 5746 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.3535 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6394(MAXA= 1000000) NBOND= 5036(MAXB= 1000000) -> NTHETA= 5558(MAXT= 2000000) NGRP= 1506(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6394 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6394 COOR: using atom subset. COOR: translation vector =( 17.304000 15.239500 32.353500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6394 CNSsolve> ! all new water 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 6394 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6394 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 187 atoms have been selected out of 6394 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 570 atoms have been selected out of 6394 Status of internal molecular topology database: -> NATOM= 5824(MAXA= 1000000) NBOND= 4656(MAXB= 1000000) -> NTHETA= 5368(MAXT= 2000000) NGRP= 1316(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 78 atoms have been selected out of 5824 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 34.0955 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.0705 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -24.2145 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6472(MAXA= 1000000) NBOND= 5088(MAXB= 1000000) -> NTHETA= 5584(MAXT= 2000000) NGRP= 1532(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6472 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6472 COOR: using atom subset. COOR: translation vector =( 17.304000 34.095500 -24.214500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6472 CNSsolve> ! all new water 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 6472 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6472 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6472 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6472 Status of internal molecular topology database: -> NATOM= 5824(MAXA= 1000000) NBOND= 4656(MAXB= 1000000) -> NTHETA= 5368(MAXT= 2000000) NGRP= 1316(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W341" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5824 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.35850 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6472(MAXA= 1000000) NBOND= 5088(MAXB= 1000000) -> NTHETA= 5584(MAXT= 2000000) NGRP= 1532(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6472 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6472 COOR: using atom subset. COOR: translation vector =( 17.304000 34.095500 -5.358500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6472 CNSsolve> ! all new water 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 6472 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6472 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6472 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6472 Status of internal molecular topology database: -> NATOM= 5824(MAXA= 1000000) NBOND= 4656(MAXB= 1000000) -> NTHETA= 5368(MAXT= 2000000) NGRP= 1316(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W342" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5824 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.4975 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6472(MAXA= 1000000) NBOND= 5088(MAXB= 1000000) -> NTHETA= 5584(MAXT= 2000000) NGRP= 1532(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6472 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6472 COOR: using atom subset. COOR: translation vector =( 17.304000 34.095500 13.497500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6472 CNSsolve> ! all new water 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 6472 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6472 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 199 atoms have been selected out of 6472 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 597 atoms have been selected out of 6472 Status of internal molecular topology database: -> NATOM= 5875(MAXA= 1000000) NBOND= 4690(MAXB= 1000000) -> NTHETA= 5385(MAXT= 2000000) NGRP= 1333(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W343" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 51 atoms have been selected out of 5875 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.3535 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6523(MAXA= 1000000) NBOND= 5122(MAXB= 1000000) -> NTHETA= 5601(MAXT= 2000000) NGRP= 1549(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6523 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6523 COOR: using atom subset. COOR: translation vector =( 17.304000 34.095500 32.353500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6523 CNSsolve> ! all new water 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 6523 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6523 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 6523 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 6523 Status of internal molecular topology database: -> NATOM= 5881(MAXA= 1000000) NBOND= 4694(MAXB= 1000000) -> NTHETA= 5387(MAXT= 2000000) NGRP= 1335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W344" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 5881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 36.1600 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -41.3285 (real) CNSsolve> while ($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 $YTRANS set to -22.4725 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.0705 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -24.2145 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6529(MAXA= 1000000) NBOND= 5126(MAXB= 1000000) -> NTHETA= 5603(MAXT= 2000000) NGRP= 1551(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6529 COOR: using atom subset. COOR: translation vector =( 36.160000 -22.472500 -24.214500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> ! all new water 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 6529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6529 Status of internal molecular topology database: -> NATOM= 5881(MAXA= 1000000) NBOND= 4694(MAXB= 1000000) -> NTHETA= 5387(MAXT= 2000000) NGRP= 1335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W411" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.35850 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6529(MAXA= 1000000) NBOND= 5126(MAXB= 1000000) -> NTHETA= 5603(MAXT= 2000000) NGRP= 1551(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6529 COOR: using atom subset. COOR: translation vector =( 36.160000 -22.472500 -5.358500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> ! all new water 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 6529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6529 Status of internal molecular topology database: -> NATOM= 5881(MAXA= 1000000) NBOND= 4694(MAXB= 1000000) -> NTHETA= 5387(MAXT= 2000000) NGRP= 1335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W412" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.4975 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6529(MAXA= 1000000) NBOND= 5126(MAXB= 1000000) -> NTHETA= 5603(MAXT= 2000000) NGRP= 1551(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6529 COOR: using atom subset. COOR: translation vector =( 36.160000 -22.472500 13.497500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> ! all new water 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 6529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6529 Status of internal molecular topology database: -> NATOM= 5881(MAXA= 1000000) NBOND= 4694(MAXB= 1000000) -> NTHETA= 5387(MAXT= 2000000) NGRP= 1335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W413" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.3535 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6529(MAXA= 1000000) NBOND= 5126(MAXB= 1000000) -> NTHETA= 5603(MAXT= 2000000) NGRP= 1551(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6529 COOR: using atom subset. COOR: translation vector =( 36.160000 -22.472500 32.353500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> ! all new water 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 6529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6529 Status of internal molecular topology database: -> NATOM= 5881(MAXA= 1000000) NBOND= 4694(MAXB= 1000000) -> NTHETA= 5387(MAXT= 2000000) NGRP= 1335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W414" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -3.61650 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.0705 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -24.2145 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6529(MAXA= 1000000) NBOND= 5126(MAXB= 1000000) -> NTHETA= 5603(MAXT= 2000000) NGRP= 1551(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6529 COOR: using atom subset. COOR: translation vector =( 36.160000 -3.616500 -24.214500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> ! all new water 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 6529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6529 Status of internal molecular topology database: -> NATOM= 5881(MAXA= 1000000) NBOND= 4694(MAXB= 1000000) -> NTHETA= 5387(MAXT= 2000000) NGRP= 1335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W421" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.35850 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6529(MAXA= 1000000) NBOND= 5126(MAXB= 1000000) -> NTHETA= 5603(MAXT= 2000000) NGRP= 1551(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6529 COOR: using atom subset. COOR: translation vector =( 36.160000 -3.616500 -5.358500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> ! all new water 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 6529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6529 Status of internal molecular topology database: -> NATOM= 5881(MAXA= 1000000) NBOND= 4694(MAXB= 1000000) -> NTHETA= 5387(MAXT= 2000000) NGRP= 1335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W422" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.4975 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6529(MAXA= 1000000) NBOND= 5126(MAXB= 1000000) -> NTHETA= 5603(MAXT= 2000000) NGRP= 1551(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6529 COOR: using atom subset. COOR: translation vector =( 36.160000 -3.616500 13.497500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> ! all new water 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 6529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6529 Status of internal molecular topology database: -> NATOM= 5881(MAXA= 1000000) NBOND= 4694(MAXB= 1000000) -> NTHETA= 5387(MAXT= 2000000) NGRP= 1335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W423" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.3535 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6529(MAXA= 1000000) NBOND= 5126(MAXB= 1000000) -> NTHETA= 5603(MAXT= 2000000) NGRP= 1551(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6529 COOR: using atom subset. COOR: translation vector =( 36.160000 -3.616500 32.353500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> ! all new water 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 6529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6529 Status of internal molecular topology database: -> NATOM= 5881(MAXA= 1000000) NBOND= 4694(MAXB= 1000000) -> NTHETA= 5387(MAXT= 2000000) NGRP= 1335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W424" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 15.2395 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.0705 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -24.2145 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6529(MAXA= 1000000) NBOND= 5126(MAXB= 1000000) -> NTHETA= 5603(MAXT= 2000000) NGRP= 1551(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6529 COOR: using atom subset. COOR: translation vector =( 36.160000 15.239500 -24.214500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> ! all new water 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 6529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6529 Status of internal molecular topology database: -> NATOM= 5881(MAXA= 1000000) NBOND= 4694(MAXB= 1000000) -> NTHETA= 5387(MAXT= 2000000) NGRP= 1335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W431" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.35850 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6529(MAXA= 1000000) NBOND= 5126(MAXB= 1000000) -> NTHETA= 5603(MAXT= 2000000) NGRP= 1551(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6529 COOR: using atom subset. COOR: translation vector =( 36.160000 15.239500 -5.358500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> ! all new water 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 6529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6529 Status of internal molecular topology database: -> NATOM= 5881(MAXA= 1000000) NBOND= 4694(MAXB= 1000000) -> NTHETA= 5387(MAXT= 2000000) NGRP= 1335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W432" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.4975 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6529(MAXA= 1000000) NBOND= 5126(MAXB= 1000000) -> NTHETA= 5603(MAXT= 2000000) NGRP= 1551(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6529 COOR: using atom subset. COOR: translation vector =( 36.160000 15.239500 13.497500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> ! all new water 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 6529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6529 Status of internal molecular topology database: -> NATOM= 5881(MAXA= 1000000) NBOND= 4694(MAXB= 1000000) -> NTHETA= 5387(MAXT= 2000000) NGRP= 1335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W433" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.3535 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6529(MAXA= 1000000) NBOND= 5126(MAXB= 1000000) -> NTHETA= 5603(MAXT= 2000000) NGRP= 1551(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6529 COOR: using atom subset. COOR: translation vector =( 36.160000 15.239500 32.353500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> ! all new water 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 6529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6529 Status of internal molecular topology database: -> NATOM= 5881(MAXA= 1000000) NBOND= 4694(MAXB= 1000000) -> NTHETA= 5387(MAXT= 2000000) NGRP= 1335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W434" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 34.0955 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -43.0705 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -24.2145 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6529(MAXA= 1000000) NBOND= 5126(MAXB= 1000000) -> NTHETA= 5603(MAXT= 2000000) NGRP= 1551(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6529 COOR: using atom subset. COOR: translation vector =( 36.160000 34.095500 -24.214500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> ! all new water 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 6529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6529 Status of internal molecular topology database: -> NATOM= 5881(MAXA= 1000000) NBOND= 4694(MAXB= 1000000) -> NTHETA= 5387(MAXT= 2000000) NGRP= 1335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W441" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.35850 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6529(MAXA= 1000000) NBOND= 5126(MAXB= 1000000) -> NTHETA= 5603(MAXT= 2000000) NGRP= 1551(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6529 COOR: using atom subset. COOR: translation vector =( 36.160000 34.095500 -5.358500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> ! all new water 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 6529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6529 Status of internal molecular topology database: -> NATOM= 5881(MAXA= 1000000) NBOND= 4694(MAXB= 1000000) -> NTHETA= 5387(MAXT= 2000000) NGRP= 1335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W442" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.4975 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6529(MAXA= 1000000) NBOND= 5126(MAXB= 1000000) -> NTHETA= 5603(MAXT= 2000000) NGRP= 1551(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6529 COOR: using atom subset. COOR: translation vector =( 36.160000 34.095500 13.497500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> ! all new water 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 6529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6529 Status of internal molecular topology database: -> NATOM= 5881(MAXA= 1000000) NBOND= 4694(MAXB= 1000000) -> NTHETA= 5387(MAXT= 2000000) NGRP= 1335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W443" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.3535 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6529(MAXA= 1000000) NBOND= 5126(MAXB= 1000000) -> NTHETA= 5603(MAXT= 2000000) NGRP= 1551(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6529 COOR: using atom subset. COOR: translation vector =( 36.160000 34.095500 32.353500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> ! all new water 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 6529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6529 Status of internal molecular topology database: -> NATOM= 5881(MAXA= 1000000) NBOND= 4694(MAXB= 1000000) -> NTHETA= 5387(MAXT= 2000000) NGRP= 1335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W444" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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: 5881 atoms have been selected out of 5881 CNSsolve>show min (store1) (segid w*) SELRPN: 3591 atoms have been selected out of 5881 SHOW: minimum of selected elements = 2291.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3591 atoms have been selected out of 5881 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3591 atoms have been selected out of 5881 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3591 atoms have been selected out of 5881 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 $thickness)) end SELRPN: 0 atoms have been selected out of 5881 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5881(MAXA= 1000000) NBOND= 4694(MAXB= 1000000) -> NTHETA= 5387(MAXT= 2000000) NGRP= 1335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($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 5881 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_17_waterIni.pdb" (string) CNSsolve> end if CNSsolve> write coordinates output = $waternam0 end ASSFIL: file resa_17_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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 3 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 2 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 3 and name N ) (resid 3 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 3 and name C ) (resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 4 and name N ) (resid 4 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 4 and name C ) (resid 5 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 5 and name N ) (resid 5 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 5 and name C ) (resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 6 and name N ) (resid 6 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 6 and name C ) (resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 7 and name N ) (resid 7 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 7 and name C ) (resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 8 and name N ) (resid 8 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 8 and name C ) (resid 9 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 9 and name N ) (resid 9 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 11 and name C ) (resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 12 and name N ) (resid 12 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 12 and name C ) (resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 17 and name C ) (resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 18 and name N ) (resid 18 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 18 and name C ) (resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 19 and name N ) (resid 19 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 27 and name C ) (resid 28 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 28 and name N ) (resid 28 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 28 and name C ) (resid 29 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 29 and name N ) (resid 29 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 29 and name C ) (resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 30 and name N ) (resid 30 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 30 and name C ) (resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 31 and name N ) (resid 31 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 31 and name C ) (resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 32 and name N ) (resid 32 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 34 and name C ) (resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 35 and name N ) (resid 35 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 35 and name C ) (resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 36 and name N ) (resid 36 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 36 and name C ) (resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 37 and name N ) (resid 37 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 37 and name C ) (resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 38 and name N ) (resid 38 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 38 and name C ) (resid 39 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 39 and name N ) (resid 39 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 41 and name C ) (resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 42 and name N ) (resid 42 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 42 and name C ) (resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 43 and name N ) (resid 43 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 43 and name C ) (resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 44 and name N ) (resid 44 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 44 and name C ) (resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 45 and name N ) (resid 45 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 45 and name C ) (resid 46 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 46 and name N ) (resid 46 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 46 and name C ) (resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 47 and name N ) (resid 47 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 60 and name C ) (resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 61 and name N ) (resid 61 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 61 and name C ) (resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 62 and name N ) (resid 62 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 62 and name C ) (resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 63 and name N ) (resid 63 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 63 and name C ) (resid 64 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 64 and name N ) (resid 64 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 64 and name C ) (resid 65 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 65 and name N ) (resid 65 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 65 and name C ) (resid 66 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 66 and name N ) (resid 66 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 66 and name C ) (resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 67 and name N ) (resid 67 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 67 and name C ) (resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 68 and name N ) (resid 68 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 68 and name C ) (resid 69 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 69 and name N ) (resid 69 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 69 and name C ) (resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 70 and name N ) (resid 70 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 70 and name C ) (resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 71 and name N ) (resid 71 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 71 and name C ) (resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 72 and name N ) (resid 72 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 87 and name C ) (resid 88 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 88 and name N ) (resid 88 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 88 and name C ) (resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 89 and name N ) (resid 89 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 89 and name C ) (resid 90 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 90 and name N ) (resid 90 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 90 and name C ) (resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 91 and name N ) (resid 91 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 91 and name C ) (resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 92 and name N ) (resid 92 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 92 and name C ) (resid 93 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 93 and name N ) (resid 93 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 93 and name C ) (resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 94 and name N ) (resid 94 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 94 and name C ) (resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 95 and name N ) (resid 95 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 96 and name C ) (resid 97 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 97 and name N ) (resid 97 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 98 and name C ) (resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 99 and name N ) (resid 99 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 103 and name C ) (resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 104 and name N ) (resid 104 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 104 and name C ) (resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 105 and name N ) (resid 105 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 105 and name C ) (resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 106 and name N ) (resid 106 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 106 and name C ) (resid 107 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 107 and name N ) (resid 107 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 109 and name C ) (resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 110 and name N ) (resid 110 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 110 and name C ) (resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 111 and name N ) (resid 111 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 111 and name C ) (resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 112 and name N ) (resid 112 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 112 and name C ) (resid 113 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 113 and name N ) (resid 113 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 113 and name C ) (resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 114 and name N ) (resid 114 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 114 and name C ) (resid 115 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 115 and name N ) (resid 115 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 115 and name C ) (resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 116 and name N ) (resid 116 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 116 and name C ) (resid 117 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 117 and name N ) (resid 117 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 117 and name C ) (resid 118 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 118 and name N ) (resid 118 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 118 and name C ) (resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 119 and name N ) (resid 119 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 119 and name C ) (resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 120 and name N ) (resid 120 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 120 and name C ) (resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 121 and name N ) (resid 121 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 121 and name C ) (resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 122 and name N ) (resid 122 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 122 and name C ) (resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 123 and name N ) (resid 123 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 123 and name C ) (resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 124 and name N ) (resid 124 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 124 and name C ) (resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 125 and name N ) (resid 125 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 125 and name C ) (resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 126 and name N ) (resid 126 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 126 and name C ) (resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 127 and name N ) (resid 127 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 127 and name C ) (resid 128 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 DIHEDRAL> assign (resid 128 and name N ) (resid 128 and name CA ) SELRPN: 1 atoms have been selected out of 5881 SELRPN: 1 atoms have been selected out of 5881 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 5881 SELRPN: 1 atoms have been selected out of 5881 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 $rhomb1 using harmonic potential. Setting coefficients for class RDC1 to 0.000 6.348 0.587 SANI> @@$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 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 4 and name HN ) -11.754 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 6 and name HN ) -8.853 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 7 and name HN ) -3.090 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 8 and name HN ) -4.637 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 10 and name HN ) 2.338 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 11 and name HN ) -3.007 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 12 and name HN ) 10.756 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 13 and name HN ) 10.181 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 14 and name HN ) 6.155 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 17 and name HN ) 7.846 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 18 and name HN ) 8.367 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 20 and name HN ) 14.385 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 26 and name HN ) -6.146 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 30 and name HN ) -8.341 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 31 and name HN ) -3.557 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 32 and name HN ) 0.704 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 33 and name HN ) -0.770 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 34 and name HN ) 12.821 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 35 and name HN ) 11.576 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 36 and name HN ) 7.225 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 37 and name HN ) 14.133 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 38 and name HN ) 11.139 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 42 and name HN ) 8.584 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 43 and name HN ) 5.886 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 44 and name HN ) 11.634 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 45 and name HN ) 10.958 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 47 and name HN ) 6.771 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 48 and name HN ) 9.069 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 53 and name HN ) -3.613 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 54 and name HN ) -9.868 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 55 and name HN ) -8.901 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 56 and name HN ) -8.583 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 57 and name HN ) -2.719 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 58 and name HN ) -2.207 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 59 and name HN ) -2.584 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 60 and name HN ) 9.374 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 61 and name HN ) 12.143 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 62 and name HN ) -1.645 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 63 and name HN ) 0.619 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 67 and name HN ) 7.955 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 68 and name HN ) 12.594 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 70 and name HN ) 4.501 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 71 and name HN ) 14.020 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 72 and name HN ) 10.933 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 73 and name HN ) 2.891 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 76 and name HN ) 4.685 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 79 and name HN ) -8.908 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 81 and name HN ) -3.262 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 82 and name HN ) -6.854 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 83 and name HN ) -1.151 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 84 and name HN ) -3.495 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 85 and name HN ) -3.674 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 86 and name HN ) 3.223 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 89 and name HN ) -1.765 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 91 and name HN ) 10.104 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 92 and name HN ) 5.790 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 94 and name HN ) 7.828 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 95 and name HN ) 10.733 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 98 and name HN ) 9.797 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 99 and name HN ) 6.651 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 102 and name HN ) 4.681 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 105 and name HN ) -4.243 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 106 and name HN ) -5.457 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 108 and name HN ) -1.224 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 109 and name HN ) -1.125 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 110 and name HN ) 7.766 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 111 and name HN ) 12.080 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 112 and name HN ) 12.479 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 114 and name HN ) 8.751 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 119 and name HN ) 11.643 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 120 and name HN ) 10.596 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 121 and name HN ) 8.376 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 122 and name HN ) 10.805 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 123 and name HN ) 9.317 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 124 and name HN ) 8.726 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 125 and name HN ) 10.337 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 126 and name HN ) 11.756 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 127 and name HN ) 6.190 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> class=rdc2 potential=harmonic coeff 0.0 $da2 $rhomb2 using harmonic potential. Setting coefficients for class RDC2 to 0.000 -6.580 0.295 SANI> @@$file2sani ASSFIL: file or36_rdc2.tbl opened. SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 4 and name HN ) 2.719 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 6 and name HN ) 1.615 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 7 and name HN ) 9.168 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 8 and name HN ) 3.954 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 10 and name HN ) 9.690 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 11 and name HN ) -10.087 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 12 and name HN ) -5.651 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 13 and name HN ) 4.498 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 14 and name HN ) 3.621 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 17 and name HN ) 3.805 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 18 and name HN ) -0.834 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 19 and name HN ) -8.311 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 20 and name HN ) -2.179 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 21 and name HN ) -8.421 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 22 and name HN ) -6.524 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 26 and name HN ) -10.150 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 27 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 27 and name HN ) -7.666 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 30 and name HN ) 4.560 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 31 and name HN ) 9.436 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 32 and name HN ) 5.971 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 33 and name HN ) 10.296 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 34 and name HN ) -2.763 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 35 and name HN ) -2.464 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 36 and name HN ) -11.782 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 37 and name HN ) -6.001 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 38 and name HN ) -3.482 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 41 and name HN ) -3.602 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 42 and name HN ) -4.442 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 43 and name HN ) -12.249 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 44 and name HN ) -9.137 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 45 and name HN ) -3.386 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 47 and name HN ) -12.227 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 48 and name HN ) 1.840 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 53 and name HN ) 7.347 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 54 and name HN ) -1.495 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 55 and name HN ) 7.592 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 56 and name HN ) 3.146 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 57 and name HN ) 10.029 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 58 and name HN ) 6.245 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 59 and name HN ) 7.297 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 60 and name HN ) 0.190 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 61 and name HN ) -8.433 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 62 and name HN ) -13.595 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 63 and name HN ) -11.503 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 67 and name HN ) -12.856 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 68 and name HN ) -7.756 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 70 and name HN ) -13.614 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 71 and name HN ) -8.430 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 72 and name HN ) -5.781 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 73 and name HN ) -8.177 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 76 and name HN ) 0.633 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 78 and name HN ) 0.989 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 79 and name HN ) 7.590 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 81 and name HN ) 8.322 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 82 and name HN ) 1.540 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 83 and name HN ) 6.212 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 84 and name HN ) 1.878 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 85 and name HN ) -0.629 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 86 and name HN ) 4.039 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 87 and name HN ) -2.879 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 89 and name HN ) -7.852 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 91 and name HN ) -5.885 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 92 and name HN ) -8.060 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 94 and name HN ) -5.043 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 95 and name HN ) -7.429 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 98 and name HN ) -4.778 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 99 and name HN ) -6.601 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 102 and name HN ) 4.176 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 104 and name HN ) 4.812 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 105 and name HN ) 8.048 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 106 and name HN ) 2.189 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 108 and name HN ) 0.836 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 109 and name HN ) -6.605 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 110 and name HN ) -10.673 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 111 and name HN ) -0.055 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 112 and name HN ) -5.135 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 114 and name HN ) -10.031 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 116 and name HN ) -9.336 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 119 and name HN ) -6.362 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 120 and name HN ) -11.846 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 121 and name HN ) -13.762 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 122 and name HN ) -5.881 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 123 and name HN ) -9.774 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 124 and name HN ) -16.184 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 125 and name HN ) -5.953 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 126 and name HN ) 0.290 2.500 SELRPN: 1 atoms have been selected out of 5881 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5881 SELRPN> ( resid 127 and name HN ) -10.540 2.500 SELRPN: 1 atoms have been selected out of 5881 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 ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3591 atoms have been selected out of 5881 SELRPN: 3591 atoms have been selected out of 5881 SELRPN: 3591 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> end if CNSsolve> CNSsolve> {* reduce improper and angle force constant for some atoms *} CNSsolve> evaluate ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 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 5881 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10773 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10651 exclusions and 5857 interactions(1-4) NBONDS: found 609253 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11011.367 grad(E)=10.009 E(BOND)=2.276 E(ANGL)=5.346 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=808.835 E(ELEC)=-13947.208 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11100.597 grad(E)=8.380 E(BOND)=6.474 E(ANGL)=11.678 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=800.738 E(ELEC)=-14038.871 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11244.559 grad(E)=7.494 E(BOND)=96.120 E(ANGL)=143.358 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=772.427 E(ELEC)=-14375.849 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11415.307 grad(E)=5.856 E(BOND)=220.969 E(ANGL)=65.863 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=751.121 E(ELEC)=-14572.644 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11494.417 grad(E)=6.378 E(BOND)=468.944 E(ANGL)=15.278 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=726.559 E(ELEC)=-14824.582 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11740.341 grad(E)=5.757 E(BOND)=513.707 E(ANGL)=18.736 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=729.342 E(ELEC)=-15121.510 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-11890.738 grad(E)=8.368 E(BOND)=827.659 E(ANGL)=44.331 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=749.641 E(ELEC)=-15631.754 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-12263.020 grad(E)=11.638 E(BOND)=691.332 E(ANGL)=106.406 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=802.417 E(ELEC)=-15982.559 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12264.932 grad(E)=10.967 E(BOND)=690.652 E(ANGL)=87.534 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=796.927 E(ELEC)=-15959.429 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12682.055 grad(E)=8.723 E(BOND)=645.136 E(ANGL)=80.316 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=844.776 E(ELEC)=-16371.668 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12682.060 grad(E)=8.745 E(BOND)=645.459 E(ANGL)=81.107 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=845.042 E(ELEC)=-16373.052 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12849.733 grad(E)=7.108 E(BOND)=375.068 E(ANGL)=59.217 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=837.095 E(ELEC)=-16240.496 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12859.649 grad(E)=5.857 E(BOND)=411.486 E(ANGL)=37.424 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=838.112 E(ELEC)=-16266.055 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12933.962 grad(E)=4.947 E(BOND)=320.565 E(ANGL)=18.160 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=837.170 E(ELEC)=-16229.242 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-12949.345 grad(E)=5.583 E(BOND)=274.306 E(ANGL)=23.274 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=836.937 E(ELEC)=-16203.247 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13011.208 grad(E)=5.995 E(BOND)=205.886 E(ANGL)=99.784 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=828.493 E(ELEC)=-16264.754 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13012.959 grad(E)=5.530 E(BOND)=213.558 E(ANGL)=80.615 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=829.493 E(ELEC)=-16256.010 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13109.117 grad(E)=5.257 E(BOND)=169.809 E(ANGL)=75.367 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=825.509 E(ELEC)=-16299.188 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- NBONDS: found 609460 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-13195.004 grad(E)=6.825 E(BOND)=177.493 E(ANGL)=73.607 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=826.588 E(ELEC)=-16392.076 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13408.638 grad(E)=7.340 E(BOND)=307.093 E(ANGL)=49.925 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=803.570 E(ELEC)=-16688.611 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-13414.701 grad(E)=8.102 E(BOND)=349.098 E(ANGL)=62.877 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=802.079 E(ELEC)=-16748.139 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13523.198 grad(E)=7.027 E(BOND)=690.509 E(ANGL)=53.230 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=774.491 E(ELEC)=-17160.812 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-13560.827 grad(E)=5.154 E(BOND)=539.894 E(ANGL)=21.694 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=780.850 E(ELEC)=-17022.649 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13608.373 grad(E)=4.742 E(BOND)=472.502 E(ANGL)=19.181 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=778.227 E(ELEC)=-16997.666 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-13642.371 grad(E)=5.535 E(BOND)=391.078 E(ANGL)=25.786 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=774.406 E(ELEC)=-16953.026 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13693.357 grad(E)=6.755 E(BOND)=331.669 E(ANGL)=78.759 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=788.459 E(ELEC)=-17011.628 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-13702.581 grad(E)=5.546 E(BOND)=342.749 E(ANGL)=46.881 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=783.802 E(ELEC)=-16995.397 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13770.869 grad(E)=5.574 E(BOND)=321.591 E(ANGL)=60.061 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=808.893 E(ELEC)=-17080.798 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-13779.506 grad(E)=6.148 E(BOND)=327.462 E(ANGL)=74.141 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=825.430 E(ELEC)=-17125.923 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-13831.757 grad(E)=5.800 E(BOND)=287.441 E(ANGL)=36.158 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=843.686 E(ELEC)=-17118.428 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13837.017 grad(E)=5.005 E(BOND)=293.805 E(ANGL)=30.850 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=839.115 E(ELEC)=-17120.170 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-13880.367 grad(E)=4.717 E(BOND)=296.671 E(ANGL)=26.772 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=845.415 E(ELEC)=-17168.610 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- NBONDS: found 609773 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0015 ----------------------- | Etotal =-13961.406 grad(E)=6.170 E(BOND)=378.411 E(ANGL)=52.381 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=883.561 E(ELEC)=-17395.144 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-14023.084 grad(E)=7.591 E(BOND)=538.618 E(ANGL)=72.177 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=926.590 E(ELEC)=-17679.853 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-14044.975 grad(E)=5.756 E(BOND)=464.667 E(ANGL)=42.208 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=908.078 E(ELEC)=-17579.312 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14163.141 grad(E)=4.853 E(BOND)=394.694 E(ANGL)=28.638 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=934.461 E(ELEC)=-17640.319 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-14212.809 grad(E)=5.740 E(BOND)=372.212 E(ANGL)=33.887 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=976.599 E(ELEC)=-17714.892 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0012 ----------------------- | Etotal =-13979.329 grad(E)=13.027 E(BOND)=495.239 E(ANGL)=319.466 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=1082.437 E(ELEC)=-17995.856 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-14262.534 grad(E)=5.040 E(BOND)=373.196 E(ANGL)=44.008 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=1002.700 E(ELEC)=-17801.822 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-14301.837 grad(E)=4.506 E(BOND)=331.279 E(ANGL)=35.802 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=1005.670 E(ELEC)=-17793.972 | | E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- 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 5881 CNSsolve> do (refx=x) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (refy=y) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (refz=z) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2329 atoms have been selected out of 5881 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17643 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10651 exclusions and 5857 interactions(1-4) NBONDS: found 610225 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14301.837 grad(E)=4.506 E(BOND)=331.279 E(ANGL)=35.802 | | E(DIHE)=953.302 E(IMPR)=1156.677 E(VDW )=1005.670 E(ELEC)=-17793.972 | | E(HARM)=0.000 E(CDIH)=0.136 E(NOE )=4.352 E(SANI)=4.917 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14311.536 grad(E)=4.246 E(BOND)=330.170 E(ANGL)=35.272 | | E(DIHE)=952.746 E(IMPR)=1156.009 E(VDW )=1001.727 E(ELEC)=-17796.717 | | E(HARM)=0.002 E(CDIH)=0.132 E(NOE )=4.221 E(SANI)=4.901 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-14371.687 grad(E)=3.555 E(BOND)=340.928 E(ANGL)=35.743 | | E(DIHE)=947.756 E(IMPR)=1150.107 E(VDW )=966.937 E(ELEC)=-17821.378 | | E(HARM)=0.189 E(CDIH)=0.127 E(NOE )=3.138 E(SANI)=4.766 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-14384.756 grad(E)=5.094 E(BOND)=372.436 E(ANGL)=42.056 | | E(DIHE)=944.130 E(IMPR)=1145.908 E(VDW )=942.267 E(ELEC)=-17839.373 | | E(HARM)=0.519 E(CDIH)=0.163 E(NOE )=2.458 E(SANI)=4.680 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-14527.208 grad(E)=4.051 E(BOND)=355.642 E(ANGL)=57.911 | | E(DIHE)=936.856 E(IMPR)=1130.368 E(VDW )=875.623 E(ELEC)=-17891.965 | | E(HARM)=2.099 E(CDIH)=0.459 E(NOE )=1.218 E(SANI)=4.579 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0009 ----------------------- | Etotal =-14680.856 grad(E)=6.222 E(BOND)=416.114 E(ANGL)=161.925 | | E(DIHE)=919.541 E(IMPR)=1097.837 E(VDW )=728.781 E(ELEC)=-18025.343 | | E(HARM)=12.871 E(CDIH)=2.832 E(NOE )=0.030 E(SANI)=4.556 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-14650.134 grad(E)=12.770 E(BOND)=562.040 E(ANGL)=417.430 | | E(DIHE)=906.371 E(IMPR)=1067.192 E(VDW )=585.184 E(ELEC)=-18243.361 | | E(HARM)=45.293 E(CDIH)=3.581 E(NOE )=0.006 E(SANI)=6.132 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-14821.635 grad(E)=5.123 E(BOND)=378.739 E(ANGL)=249.905 | | E(DIHE)=912.386 E(IMPR)=1080.939 E(VDW )=653.167 E(ELEC)=-18129.854 | | E(HARM)=25.355 E(CDIH)=2.870 E(NOE )=0.008 E(SANI)=4.850 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-14925.175 grad(E)=4.307 E(BOND)=339.526 E(ANGL)=310.725 | | E(DIHE)=906.050 E(IMPR)=1071.832 E(VDW )=609.410 E(ELEC)=-18206.659 | | E(HARM)=37.385 E(CDIH)=1.592 E(NOE )=0.002 E(SANI)=4.962 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14925.968 grad(E)=4.690 E(BOND)=341.309 E(ANGL)=319.356 | | E(DIHE)=905.484 E(IMPR)=1071.047 E(VDW )=605.578 E(ELEC)=-18213.972 | | E(HARM)=38.708 E(CDIH)=1.502 E(NOE )=0.002 E(SANI)=5.019 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-14988.690 grad(E)=5.574 E(BOND)=356.949 E(ANGL)=369.580 | | E(DIHE)=899.845 E(IMPR)=1066.409 E(VDW )=569.107 E(ELEC)=-18309.843 | | E(HARM)=52.933 E(CDIH)=0.531 E(NOE )=0.047 E(SANI)=5.751 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-14994.142 grad(E)=4.229 E(BOND)=342.893 E(ANGL)=351.094 | | E(DIHE)=901.057 E(IMPR)=1067.298 E(VDW )=576.678 E(ELEC)=-18288.737 | | E(HARM)=49.507 E(CDIH)=0.655 E(NOE )=0.025 E(SANI)=5.388 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-15066.036 grad(E)=3.166 E(BOND)=362.031 E(ANGL)=354.395 | | E(DIHE)=898.993 E(IMPR)=1067.630 E(VDW )=550.262 E(ELEC)=-18364.345 | | E(HARM)=59.380 E(CDIH)=0.181 E(NOE )=0.161 E(SANI)=5.278 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-15073.033 grad(E)=4.139 E(BOND)=385.520 E(ANGL)=362.071 | | E(DIHE)=898.153 E(IMPR)=1068.128 E(VDW )=539.757 E(ELEC)=-18396.397 | | E(HARM)=64.052 E(CDIH)=0.105 E(NOE )=0.260 E(SANI)=5.318 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-15165.615 grad(E)=3.433 E(BOND)=408.945 E(ANGL)=344.313 | | E(DIHE)=896.086 E(IMPR)=1075.660 E(VDW )=501.265 E(ELEC)=-18479.517 | | E(HARM)=81.082 E(CDIH)=0.078 E(NOE )=0.829 E(SANI)=5.644 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-15170.461 grad(E)=4.260 E(BOND)=430.293 E(ANGL)=343.999 | | E(DIHE)=895.575 E(IMPR)=1078.354 E(VDW )=491.116 E(ELEC)=-18503.404 | | E(HARM)=86.653 E(CDIH)=0.131 E(NOE )=1.055 E(SANI)=5.767 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-15257.615 grad(E)=4.507 E(BOND)=438.718 E(ANGL)=336.887 | | E(DIHE)=890.720 E(IMPR)=1096.631 E(VDW )=453.203 E(ELEC)=-18598.340 | | E(HARM)=116.164 E(CDIH)=0.301 E(NOE )=1.965 E(SANI)=6.136 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-15258.647 grad(E)=4.049 E(BOND)=431.039 E(ANGL)=335.779 | | E(DIHE)=891.162 E(IMPR)=1094.726 E(VDW )=456.520 E(ELEC)=-18589.075 | | E(HARM)=112.973 E(CDIH)=0.276 E(NOE )=1.860 E(SANI)=6.092 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-15344.851 grad(E)=3.455 E(BOND)=391.695 E(ANGL)=333.597 | | E(DIHE)=888.952 E(IMPR)=1112.012 E(VDW )=433.529 E(ELEC)=-18654.313 | | E(HARM)=141.239 E(CDIH)=0.343 E(NOE )=1.672 E(SANI)=6.421 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-15345.545 grad(E)=3.764 E(BOND)=393.478 E(ANGL)=334.774 | | E(DIHE)=888.760 E(IMPR)=1113.773 E(VDW )=431.594 E(ELEC)=-18660.702 | | E(HARM)=144.285 E(CDIH)=0.372 E(NOE )=1.658 E(SANI)=6.463 | ------------------------------------------------------------------------------- NBONDS: found 610449 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-15395.661 grad(E)=4.570 E(BOND)=369.924 E(ANGL)=330.205 | | E(DIHE)=885.554 E(IMPR)=1127.925 E(VDW )=416.869 E(ELEC)=-18710.681 | | E(HARM)=175.865 E(CDIH)=0.591 E(NOE )=1.053 E(SANI)=7.035 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-15401.402 grad(E)=3.367 E(BOND)=362.827 E(ANGL)=327.541 | | E(DIHE)=886.309 E(IMPR)=1124.327 E(VDW )=419.925 E(ELEC)=-18698.570 | | E(HARM)=167.722 E(CDIH)=0.471 E(NOE )=1.185 E(SANI)=6.861 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-15448.778 grad(E)=3.584 E(BOND)=352.677 E(ANGL)=328.135 | | E(DIHE)=882.262 E(IMPR)=1130.445 E(VDW )=410.834 E(ELEC)=-18750.360 | | E(HARM)=188.757 E(CDIH)=0.541 E(NOE )=0.720 E(SANI)=7.212 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15449.043 grad(E)=3.852 E(BOND)=353.755 E(ANGL)=329.510 | | E(DIHE)=881.944 E(IMPR)=1131.006 E(VDW )=410.207 E(ELEC)=-18754.530 | | E(HARM)=190.550 E(CDIH)=0.556 E(NOE )=0.688 E(SANI)=7.271 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-15501.075 grad(E)=3.308 E(BOND)=359.981 E(ANGL)=333.429 | | E(DIHE)=877.219 E(IMPR)=1137.047 E(VDW )=401.301 E(ELEC)=-18834.664 | | E(HARM)=216.251 E(CDIH)=0.522 E(NOE )=0.284 E(SANI)=7.553 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-15501.505 grad(E)=3.594 E(BOND)=362.947 E(ANGL)=335.682 | | E(DIHE)=876.769 E(IMPR)=1137.777 E(VDW )=400.594 E(ELEC)=-18842.642 | | E(HARM)=218.971 E(CDIH)=0.532 E(NOE )=0.255 E(SANI)=7.611 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0004 ----------------------- | Etotal =-15551.433 grad(E)=2.785 E(BOND)=369.789 E(ANGL)=345.581 | | E(DIHE)=872.413 E(IMPR)=1140.778 E(VDW )=394.023 E(ELEC)=-18928.058 | | E(HARM)=245.481 E(CDIH)=0.503 E(NOE )=0.085 E(SANI)=7.971 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-15552.101 grad(E)=3.069 E(BOND)=374.398 E(ANGL)=348.317 | | E(DIHE)=871.873 E(IMPR)=1141.261 E(VDW )=393.418 E(ELEC)=-18939.172 | | E(HARM)=249.129 E(CDIH)=0.565 E(NOE )=0.075 E(SANI)=8.035 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-15589.908 grad(E)=2.658 E(BOND)=382.246 E(ANGL)=359.794 | | E(DIHE)=867.260 E(IMPR)=1137.799 E(VDW )=389.360 E(ELEC)=-19006.742 | | E(HARM)=271.610 E(CDIH)=0.318 E(NOE )=0.075 E(SANI)=8.372 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15590.017 grad(E)=2.787 E(BOND)=384.220 E(ANGL)=360.785 | | E(DIHE)=867.008 E(IMPR)=1137.619 E(VDW )=389.207 E(ELEC)=-19010.580 | | E(HARM)=272.943 E(CDIH)=0.312 E(NOE )=0.076 E(SANI)=8.393 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-15626.988 grad(E)=2.364 E(BOND)=392.027 E(ANGL)=372.320 | | E(DIHE)=863.278 E(IMPR)=1130.859 E(VDW )=387.532 E(ELEC)=-19074.997 | | E(HARM)=292.888 E(CDIH)=0.212 E(NOE )=0.134 E(SANI)=8.760 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-15628.446 grad(E)=2.792 E(BOND)=399.423 E(ANGL)=376.362 | | E(DIHE)=862.403 E(IMPR)=1129.370 E(VDW )=387.449 E(ELEC)=-19090.660 | | E(HARM)=297.966 E(CDIH)=0.226 E(NOE )=0.161 E(SANI)=8.855 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-15670.719 grad(E)=2.815 E(BOND)=400.560 E(ANGL)=386.528 | | E(DIHE)=858.480 E(IMPR)=1120.016 E(VDW )=390.282 E(ELEC)=-19159.517 | | E(HARM)=323.163 E(CDIH)=0.104 E(NOE )=0.308 E(SANI)=9.356 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-15671.142 grad(E)=3.085 E(BOND)=403.645 E(ANGL)=388.447 | | E(DIHE)=858.060 E(IMPR)=1119.125 E(VDW )=390.781 E(ELEC)=-19167.175 | | E(HARM)=326.118 E(CDIH)=0.111 E(NOE )=0.329 E(SANI)=9.416 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-15719.103 grad(E)=2.703 E(BOND)=390.037 E(ANGL)=401.219 | | E(DIHE)=852.798 E(IMPR)=1111.253 E(VDW )=392.983 E(ELEC)=-19234.230 | | E(HARM)=355.872 E(CDIH)=0.330 E(NOE )=0.559 E(SANI)=10.076 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-15719.860 grad(E)=3.029 E(BOND)=391.880 E(ANGL)=404.511 | | E(DIHE)=852.083 E(IMPR)=1110.351 E(VDW )=393.599 E(ELEC)=-19243.857 | | E(HARM)=360.408 E(CDIH)=0.382 E(NOE )=0.600 E(SANI)=10.182 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-15749.955 grad(E)=3.969 E(BOND)=391.937 E(ANGL)=426.238 | | E(DIHE)=847.038 E(IMPR)=1105.474 E(VDW )=397.124 E(ELEC)=-19326.079 | | E(HARM)=395.761 E(CDIH)=0.477 E(NOE )=0.893 E(SANI)=11.183 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0002 ----------------------- | Etotal =-15754.560 grad(E)=2.838 E(BOND)=383.989 E(ANGL)=416.783 | | E(DIHE)=848.323 E(IMPR)=1106.666 E(VDW )=395.741 E(ELEC)=-19304.020 | | E(HARM)=385.861 E(CDIH)=0.442 E(NOE )=0.799 E(SANI)=10.855 | ------------------------------------------------------------------------------- NBONDS: found 610929 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-15780.484 grad(E)=3.347 E(BOND)=386.743 E(ANGL)=420.002 | | E(DIHE)=845.805 E(IMPR)=1104.892 E(VDW )=399.313 E(ELEC)=-19357.692 | | E(HARM)=407.912 E(CDIH)=0.229 E(NOE )=0.872 E(SANI)=11.440 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-15781.106 grad(E)=2.897 E(BOND)=384.236 E(ANGL)=417.935 | | E(DIHE)=846.123 E(IMPR)=1105.100 E(VDW )=398.731 E(ELEC)=-19350.537 | | E(HARM)=404.867 E(CDIH)=0.252 E(NOE )=0.861 E(SANI)=11.327 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (refy=y) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (refz=z) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17643 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16185.973 grad(E)=2.868 E(BOND)=384.236 E(ANGL)=417.935 | | E(DIHE)=846.123 E(IMPR)=1105.100 E(VDW )=398.731 E(ELEC)=-19350.537 | | E(HARM)=0.000 E(CDIH)=0.252 E(NOE )=0.861 E(SANI)=11.327 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16194.453 grad(E)=2.100 E(BOND)=379.742 E(ANGL)=413.438 | | E(DIHE)=846.085 E(IMPR)=1105.572 E(VDW )=399.028 E(ELEC)=-19350.688 | | E(HARM)=0.005 E(CDIH)=0.230 E(NOE )=0.845 E(SANI)=11.289 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16202.400 grad(E)=2.147 E(BOND)=375.222 E(ANGL)=408.612 | | E(DIHE)=846.000 E(IMPR)=1106.686 E(VDW )=399.730 E(ELEC)=-19351.033 | | E(HARM)=0.054 E(CDIH)=0.184 E(NOE )=0.811 E(SANI)=11.333 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-16217.210 grad(E)=1.611 E(BOND)=373.058 E(ANGL)=396.942 | | E(DIHE)=845.868 E(IMPR)=1109.283 E(VDW )=400.969 E(ELEC)=-19355.580 | | E(HARM)=0.120 E(CDIH)=0.119 E(NOE )=0.747 E(SANI)=11.262 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-16225.988 grad(E)=2.404 E(BOND)=378.778 E(ANGL)=383.183 | | E(DIHE)=845.685 E(IMPR)=1113.729 E(VDW )=403.051 E(ELEC)=-19362.705 | | E(HARM)=0.351 E(CDIH)=0.066 E(NOE )=0.658 E(SANI)=11.217 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-16255.180 grad(E)=1.933 E(BOND)=385.453 E(ANGL)=361.107 | | E(DIHE)=845.474 E(IMPR)=1125.151 E(VDW )=405.896 E(ELEC)=-19391.061 | | E(HARM)=1.086 E(CDIH)=0.094 E(NOE )=0.501 E(SANI)=11.120 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16256.939 grad(E)=2.423 E(BOND)=391.875 E(ANGL)=356.540 | | E(DIHE)=845.438 E(IMPR)=1129.105 E(VDW )=406.934 E(ELEC)=-19399.953 | | E(HARM)=1.436 E(CDIH)=0.130 E(NOE )=0.458 E(SANI)=11.099 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-16284.541 grad(E)=2.499 E(BOND)=396.919 E(ANGL)=336.477 | | E(DIHE)=845.040 E(IMPR)=1146.697 E(VDW )=410.922 E(ELEC)=-19435.666 | | E(HARM)=3.571 E(CDIH)=0.204 E(NOE )=0.281 E(SANI)=11.015 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-16284.872 grad(E)=2.241 E(BOND)=394.371 E(ANGL)=337.681 | | E(DIHE)=845.069 E(IMPR)=1144.893 E(VDW )=410.458 E(ELEC)=-19432.156 | | E(HARM)=3.303 E(CDIH)=0.192 E(NOE )=0.296 E(SANI)=11.021 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-16312.178 grad(E)=2.024 E(BOND)=390.418 E(ANGL)=327.346 | | E(DIHE)=844.550 E(IMPR)=1155.448 E(VDW )=415.344 E(ELEC)=-19462.193 | | E(HARM)=5.720 E(CDIH)=0.084 E(NOE )=0.170 E(SANI)=10.935 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16312.753 grad(E)=2.333 E(BOND)=392.760 E(ANGL)=326.351 | | E(DIHE)=844.475 E(IMPR)=1157.248 E(VDW )=416.274 E(ELEC)=-19467.232 | | E(HARM)=6.219 E(CDIH)=0.077 E(NOE )=0.153 E(SANI)=10.922 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-16343.847 grad(E)=2.385 E(BOND)=387.911 E(ANGL)=318.681 | | E(DIHE)=843.770 E(IMPR)=1164.420 E(VDW )=427.041 E(ELEC)=-19507.221 | | E(HARM)=10.473 E(CDIH)=0.051 E(NOE )=0.141 E(SANI)=10.886 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-16344.267 grad(E)=2.679 E(BOND)=390.023 E(ANGL)=318.287 | | E(DIHE)=843.687 E(IMPR)=1165.419 E(VDW )=428.549 E(ELEC)=-19512.451 | | E(HARM)=11.142 E(CDIH)=0.054 E(NOE )=0.142 E(SANI)=10.882 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-16385.564 grad(E)=2.192 E(BOND)=374.972 E(ANGL)=308.646 | | E(DIHE)=841.934 E(IMPR)=1169.143 E(VDW )=443.564 E(ELEC)=-19553.123 | | E(HARM)=18.161 E(CDIH)=0.031 E(NOE )=0.262 E(SANI)=10.847 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16389.937 grad(E)=2.941 E(BOND)=378.032 E(ANGL)=306.841 | | E(DIHE)=841.185 E(IMPR)=1171.442 E(VDW )=450.803 E(ELEC)=-19571.502 | | E(HARM)=22.056 E(CDIH)=0.034 E(NOE )=0.336 E(SANI)=10.836 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-16439.290 grad(E)=2.832 E(BOND)=373.672 E(ANGL)=297.802 | | E(DIHE)=837.875 E(IMPR)=1173.482 E(VDW )=473.608 E(ELEC)=-19645.078 | | E(HARM)=37.712 E(CDIH)=0.208 E(NOE )=0.612 E(SANI)=10.818 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-16439.603 grad(E)=3.064 E(BOND)=376.068 E(ANGL)=297.674 | | E(DIHE)=837.602 E(IMPR)=1173.799 E(VDW )=475.730 E(ELEC)=-19651.473 | | E(HARM)=39.304 E(CDIH)=0.235 E(NOE )=0.640 E(SANI)=10.819 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-16489.554 grad(E)=3.136 E(BOND)=396.103 E(ANGL)=296.343 | | E(DIHE)=832.950 E(IMPR)=1168.505 E(VDW )=500.477 E(ELEC)=-19758.088 | | E(HARM)=62.005 E(CDIH)=0.328 E(NOE )=0.942 E(SANI)=10.880 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-16489.555 grad(E)=3.149 E(BOND)=396.334 E(ANGL)=296.377 | | E(DIHE)=832.931 E(IMPR)=1168.484 E(VDW )=500.589 E(ELEC)=-19758.536 | | E(HARM)=62.112 E(CDIH)=0.328 E(NOE )=0.944 E(SANI)=10.881 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-16533.983 grad(E)=3.457 E(BOND)=420.963 E(ANGL)=303.944 | | E(DIHE)=827.666 E(IMPR)=1154.985 E(VDW )=523.521 E(ELEC)=-19867.835 | | E(HARM)=90.108 E(CDIH)=0.382 E(NOE )=1.228 E(SANI)=11.054 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-16534.523 grad(E)=3.103 E(BOND)=415.197 E(ANGL)=302.085 | | E(DIHE)=828.165 E(IMPR)=1156.262 E(VDW )=521.085 E(ELEC)=-19856.977 | | E(HARM)=87.072 E(CDIH)=0.369 E(NOE )=1.198 E(SANI)=11.021 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-16566.000 grad(E)=3.825 E(BOND)=428.323 E(ANGL)=317.568 | | E(DIHE)=823.730 E(IMPR)=1141.579 E(VDW )=541.598 E(ELEC)=-19946.134 | | E(HARM)=114.792 E(CDIH)=0.169 E(NOE )=1.015 E(SANI)=11.361 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-16568.630 grad(E)=2.922 E(BOND)=420.553 E(ANGL)=310.605 | | E(DIHE)=824.662 E(IMPR)=1144.513 E(VDW )=536.885 E(ELEC)=-19926.664 | | E(HARM)=108.365 E(CDIH)=0.186 E(NOE )=1.052 E(SANI)=11.213 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-16598.654 grad(E)=2.620 E(BOND)=415.409 E(ANGL)=321.154 | | E(DIHE)=821.485 E(IMPR)=1135.025 E(VDW )=552.439 E(ELEC)=-19985.013 | | E(HARM)=128.825 E(CDIH)=0.069 E(NOE )=0.616 E(SANI)=11.338 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-16598.655 grad(E)=2.603 E(BOND)=415.339 E(ANGL)=321.018 | | E(DIHE)=821.504 E(IMPR)=1135.077 E(VDW )=552.335 E(ELEC)=-19984.640 | | E(HARM)=128.688 E(CDIH)=0.069 E(NOE )=0.618 E(SANI)=11.336 | ------------------------------------------------------------------------------- NBONDS: found 611625 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0004 ----------------------- | Etotal =-16626.465 grad(E)=1.887 E(BOND)=396.514 E(ANGL)=331.723 | | E(DIHE)=818.701 E(IMPR)=1129.964 E(VDW )=564.215 E(ELEC)=-20025.253 | | E(HARM)=145.862 E(CDIH)=0.047 E(NOE )=0.293 E(SANI)=11.470 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-16627.276 grad(E)=2.208 E(BOND)=395.889 E(ANGL)=335.005 | | E(DIHE)=818.147 E(IMPR)=1129.124 E(VDW )=566.749 E(ELEC)=-20033.516 | | E(HARM)=149.526 E(CDIH)=0.048 E(NOE )=0.247 E(SANI)=11.505 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-16650.809 grad(E)=1.865 E(BOND)=379.567 E(ANGL)=341.660 | | E(DIHE)=815.863 E(IMPR)=1126.551 E(VDW )=571.864 E(ELEC)=-20063.277 | | E(HARM)=165.021 E(CDIH)=0.112 E(NOE )=0.128 E(SANI)=11.701 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-16651.315 grad(E)=2.146 E(BOND)=379.343 E(ANGL)=343.476 | | E(DIHE)=815.484 E(IMPR)=1126.157 E(VDW )=572.823 E(ELEC)=-20068.349 | | E(HARM)=167.767 E(CDIH)=0.130 E(NOE )=0.116 E(SANI)=11.738 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-16677.888 grad(E)=2.086 E(BOND)=382.006 E(ANGL)=344.743 | | E(DIHE)=813.573 E(IMPR)=1124.517 E(VDW )=572.339 E(ELEC)=-20111.838 | | E(HARM)=184.578 E(CDIH)=0.092 E(NOE )=0.104 E(SANI)=11.997 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-16678.694 grad(E)=2.474 E(BOND)=386.093 E(ANGL)=345.803 | | E(DIHE)=813.191 E(IMPR)=1124.221 E(VDW )=572.381 E(ELEC)=-20120.880 | | E(HARM)=188.233 E(CDIH)=0.105 E(NOE )=0.107 E(SANI)=12.054 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-16711.890 grad(E)=2.142 E(BOND)=395.538 E(ANGL)=340.618 | | E(DIHE)=810.868 E(IMPR)=1124.784 E(VDW )=569.858 E(ELEC)=-20175.661 | | E(HARM)=209.340 E(CDIH)=0.171 E(NOE )=0.133 E(SANI)=12.462 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-16713.461 grad(E)=2.630 E(BOND)=403.262 E(ANGL)=340.597 | | E(DIHE)=810.269 E(IMPR)=1125.157 E(VDW )=569.485 E(ELEC)=-20190.546 | | E(HARM)=215.393 E(CDIH)=0.197 E(NOE )=0.143 E(SANI)=12.583 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-16752.381 grad(E)=2.820 E(BOND)=409.263 E(ANGL)=338.337 | | E(DIHE)=807.768 E(IMPR)=1131.068 E(VDW )=570.385 E(ELEC)=-20266.845 | | E(HARM)=244.251 E(CDIH)=0.118 E(NOE )=0.200 E(SANI)=13.074 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-16752.927 grad(E)=3.172 E(BOND)=412.724 E(ANGL)=339.372 | | E(DIHE)=807.455 E(IMPR)=1132.037 E(VDW )=570.730 E(ELEC)=-20277.091 | | E(HARM)=248.358 E(CDIH)=0.116 E(NOE )=0.212 E(SANI)=13.161 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-16781.658 grad(E)=3.214 E(BOND)=417.299 E(ANGL)=334.022 | | E(DIHE)=806.027 E(IMPR)=1143.011 E(VDW )=579.312 E(ELEC)=-20359.487 | | E(HARM)=283.760 E(CDIH)=0.082 E(NOE )=0.360 E(SANI)=13.956 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-16783.969 grad(E)=2.450 E(BOND)=412.064 E(ANGL)=331.842 | | E(DIHE)=806.308 E(IMPR)=1140.497 E(VDW )=577.153 E(ELEC)=-20341.772 | | E(HARM)=275.824 E(CDIH)=0.080 E(NOE )=0.322 E(SANI)=13.714 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-16801.984 grad(E)=2.059 E(BOND)=408.867 E(ANGL)=325.314 | | E(DIHE)=805.512 E(IMPR)=1145.831 E(VDW )=580.728 E(ELEC)=-20374.525 | | E(HARM)=291.921 E(CDIH)=0.060 E(NOE )=0.406 E(SANI)=13.903 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-16801.992 grad(E)=2.015 E(BOND)=408.684 E(ANGL)=325.335 | | E(DIHE)=805.528 E(IMPR)=1145.716 E(VDW )=580.643 E(ELEC)=-20373.827 | | E(HARM)=291.569 E(CDIH)=0.060 E(NOE )=0.404 E(SANI)=13.896 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-16820.466 grad(E)=1.506 E(BOND)=404.254 E(ANGL)=324.360 | | E(DIHE)=803.954 E(IMPR)=1148.792 E(VDW )=578.704 E(ELEC)=-20396.891 | | E(HARM)=301.800 E(CDIH)=0.064 E(NOE )=0.451 E(SANI)=14.046 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (refy=y) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (refz=z) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> do (mass = 100) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (fbeta = 0) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5881 atoms have been selected out of 5881 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 = $kharm) (not name h* ) SELRPN: 2329 atoms have been selected out of 5881 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.32957 -0.46664 1.75440 velocity [A/ps] : 0.01817 0.00867 0.00787 ang. mom. [amu A/ps] :-170842.43831 33580.43376 -67586.95119 kin. ener. [Kcal/mol] : 0.32829 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.32957 -0.46664 1.75440 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)=-15384.456 E(kin)=1737.810 temperature=99.133 | | Etotal =-17122.266 grad(E)=1.600 E(BOND)=404.254 E(ANGL)=324.360 | | E(DIHE)=803.954 E(IMPR)=1148.792 E(VDW )=578.704 E(ELEC)=-20396.891 | | E(HARM)=0.000 E(CDIH)=0.064 E(NOE )=0.451 E(SANI)=14.046 | ------------------------------------------------------------------------------- NBONDS: found 612350 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13982.625 E(kin)=1629.231 temperature=92.940 | | Etotal =-15611.857 grad(E)=15.008 E(BOND)=766.182 E(ANGL)=699.556 | | E(DIHE)=789.788 E(IMPR)=1174.347 E(VDW )=523.137 E(ELEC)=-20155.959 | | E(HARM)=576.285 E(CDIH)=0.076 E(NOE )=0.323 E(SANI)=14.409 | ------------------------------------------------------------------------------- NBONDS: found 613093 intra-atom interactions NBONDS: found 613368 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-14022.207 E(kin)=1821.792 temperature=103.924 | | Etotal =-15843.999 grad(E)=14.740 E(BOND)=778.785 E(ANGL)=679.920 | | E(DIHE)=769.962 E(IMPR)=1165.402 E(VDW )=651.150 E(ELEC)=-20428.481 | | E(HARM)=519.046 E(CDIH)=0.102 E(NOE )=2.276 E(SANI)=17.839 | ------------------------------------------------------------------------------- NBONDS: found 613211 intra-atom interactions NBONDS: found 612720 intra-atom interactions NBONDS: found 612446 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-14092.575 E(kin)=1892.332 temperature=107.948 | | Etotal =-15984.907 grad(E)=12.464 E(BOND)=677.039 E(ANGL)=627.356 | | E(DIHE)=782.411 E(IMPR)=1157.697 E(VDW )=570.835 E(ELEC)=-20331.132 | | E(HARM)=508.314 E(CDIH)=0.474 E(NOE )=2.070 E(SANI)=20.030 | ------------------------------------------------------------------------------- NBONDS: found 612704 intra-atom interactions NBONDS: found 612978 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-14067.668 E(kin)=1747.983 temperature=99.714 | | Etotal =-15815.651 grad(E)=14.296 E(BOND)=765.153 E(ANGL)=663.793 | | E(DIHE)=796.864 E(IMPR)=1163.666 E(VDW )=589.030 E(ELEC)=-20363.196 | | E(HARM)=551.635 E(CDIH)=0.711 E(NOE )=1.284 E(SANI)=15.409 | ------------------------------------------------------------------------------- NBONDS: found 613148 intra-atom interactions NBONDS: found 612988 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-14160.228 E(kin)=1725.050 temperature=98.406 | | Etotal =-15885.278 grad(E)=14.134 E(BOND)=762.081 E(ANGL)=650.280 | | E(DIHE)=790.622 E(IMPR)=1159.825 E(VDW )=596.284 E(ELEC)=-20376.198 | | E(HARM)=515.929 E(CDIH)=0.311 E(NOE )=1.699 E(SANI)=13.889 | ------------------------------------------------------------------------------- NBONDS: found 612802 intra-atom interactions NBONDS: found 612706 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-14150.458 E(kin)=1827.022 temperature=104.223 | | Etotal =-15977.480 grad(E)=13.779 E(BOND)=685.084 E(ANGL)=644.948 | | E(DIHE)=783.387 E(IMPR)=1157.884 E(VDW )=595.976 E(ELEC)=-20393.902 | | E(HARM)=528.625 E(CDIH)=0.152 E(NOE )=2.188 E(SANI)=18.178 | ------------------------------------------------------------------------------- NBONDS: found 612820 intra-atom interactions NBONDS: found 613107 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-14174.080 E(kin)=1796.656 temperature=102.490 | | Etotal =-15970.736 grad(E)=13.429 E(BOND)=740.489 E(ANGL)=632.474 | | E(DIHE)=782.035 E(IMPR)=1159.803 E(VDW )=592.080 E(ELEC)=-20403.833 | | E(HARM)=510.574 E(CDIH)=0.279 E(NOE )=0.269 E(SANI)=15.093 | ------------------------------------------------------------------------------- NBONDS: found 612816 intra-atom interactions NBONDS: found 612532 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-14169.068 E(kin)=1739.145 temperature=99.210 | | Etotal =-15908.213 grad(E)=13.882 E(BOND)=777.035 E(ANGL)=644.781 | | E(DIHE)=786.320 E(IMPR)=1164.380 E(VDW )=573.616 E(ELEC)=-20410.571 | | E(HARM)=540.990 E(CDIH)=0.432 E(NOE )=1.232 E(SANI)=13.572 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.32961 -0.46370 1.75228 velocity [A/ps] : 0.02085 0.01406 -0.00282 ang. mom. [amu A/ps] : -5758.86397-276579.72130 126339.88043 kin. ener. [Kcal/mol] : 0.44998 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 $CRITICAL set to 0.992096 (real) CNSsolve> if ($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: 5881 atoms have been selected out of 5881 CNSsolve> do (refy=y) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (refz=z) (all) SELRPN: 5881 atoms have been selected out of 5881 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 = $kharm) (not name h* ) SELRPN: 2329 atoms have been selected out of 5881 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.32961 -0.46370 1.75228 velocity [A/ps] : 0.00271 0.03365 -0.00549 ang. mom. [amu A/ps] :-197215.12765 65757.31811 94786.28649 kin. ener. [Kcal/mol] : 0.82205 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.32961 -0.46370 1.75228 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)=-12963.149 E(kin)=3486.054 temperature=198.862 | | Etotal =-16449.203 grad(E)=13.647 E(BOND)=777.035 E(ANGL)=644.781 | | E(DIHE)=786.320 E(IMPR)=1164.380 E(VDW )=573.616 E(ELEC)=-20410.571 | | E(HARM)=0.000 E(CDIH)=0.432 E(NOE )=1.232 E(SANI)=13.572 | ------------------------------------------------------------------------------- NBONDS: found 613024 intra-atom interactions NBONDS: found 613567 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10896.299 E(kin)=3332.243 temperature=190.088 | | Etotal =-14228.543 grad(E)=22.860 E(BOND)=1270.020 E(ANGL)=1127.174 | | E(DIHE)=775.696 E(IMPR)=1187.622 E(VDW )=571.412 E(ELEC)=-20193.976 | | E(HARM)=1010.220 E(CDIH)=0.872 E(NOE )=1.780 E(SANI)=20.638 | ------------------------------------------------------------------------------- NBONDS: found 613698 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-10732.968 E(kin)=3589.222 temperature=204.747 | | Etotal =-14322.190 grad(E)=22.358 E(BOND)=1330.784 E(ANGL)=1119.847 | | E(DIHE)=776.819 E(IMPR)=1184.015 E(VDW )=613.420 E(ELEC)=-20225.533 | | E(HARM)=857.638 E(CDIH)=0.316 E(NOE )=2.802 E(SANI)=17.701 | ------------------------------------------------------------------------------- NBONDS: found 613252 intra-atom interactions NBONDS: found 612911 intra-atom interactions NBONDS: found 612880 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-10789.349 E(kin)=3677.992 temperature=209.811 | | Etotal =-14467.341 grad(E)=21.051 E(BOND)=1216.621 E(ANGL)=1003.130 | | E(DIHE)=787.217 E(IMPR)=1171.992 E(VDW )=625.933 E(ELEC)=-20187.673 | | E(HARM)=895.586 E(CDIH)=1.188 E(NOE )=1.411 E(SANI)=17.255 | ------------------------------------------------------------------------------- NBONDS: found 612898 intra-atom interactions NBONDS: found 613082 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-10758.927 E(kin)=3471.084 temperature=198.008 | | Etotal =-14230.012 grad(E)=22.297 E(BOND)=1319.866 E(ANGL)=1135.090 | | E(DIHE)=789.058 E(IMPR)=1181.889 E(VDW )=675.009 E(ELEC)=-20272.689 | | E(HARM)=922.588 E(CDIH)=1.379 E(NOE )=1.526 E(SANI)=16.273 | ------------------------------------------------------------------------------- NBONDS: found 613165 intra-atom interactions NBONDS: found 613021 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-10829.776 E(kin)=3528.534 temperature=201.285 | | Etotal =-14358.310 grad(E)=22.417 E(BOND)=1310.920 E(ANGL)=1123.869 | | E(DIHE)=778.344 E(IMPR)=1178.127 E(VDW )=626.772 E(ELEC)=-20249.852 | | E(HARM)=852.362 E(CDIH)=1.035 E(NOE )=2.226 E(SANI)=17.888 | ------------------------------------------------------------------------------- NBONDS: found 613284 intra-atom interactions NBONDS: found 613271 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-10807.726 E(kin)=3548.400 temperature=202.419 | | Etotal =-14356.125 grad(E)=21.917 E(BOND)=1265.089 E(ANGL)=1040.245 | | E(DIHE)=783.169 E(IMPR)=1179.092 E(VDW )=647.933 E(ELEC)=-20261.205 | | E(HARM)=970.751 E(CDIH)=0.753 E(NOE )=2.475 E(SANI)=15.573 | ------------------------------------------------------------------------------- NBONDS: found 613252 intra-atom interactions NBONDS: found 613121 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-10824.231 E(kin)=3521.917 temperature=200.908 | | Etotal =-14346.148 grad(E)=22.216 E(BOND)=1293.798 E(ANGL)=1049.658 | | E(DIHE)=782.571 E(IMPR)=1180.567 E(VDW )=619.784 E(ELEC)=-20220.602 | | E(HARM)=931.726 E(CDIH)=0.035 E(NOE )=1.624 E(SANI)=14.691 | ------------------------------------------------------------------------------- NBONDS: found 613040 intra-atom interactions NBONDS: found 613002 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-10863.381 E(kin)=3579.962 temperature=204.219 | | Etotal =-14443.343 grad(E)=21.377 E(BOND)=1262.905 E(ANGL)=1038.397 | | E(DIHE)=781.797 E(IMPR)=1175.601 E(VDW )=681.037 E(ELEC)=-20287.980 | | E(HARM)=887.540 E(CDIH)=0.707 E(NOE )=2.171 E(SANI)=14.483 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.32961 -0.46494 1.75293 velocity [A/ps] : 0.01114 0.01352 0.00355 ang. mom. [amu A/ps] : 139812.72798 140716.19793 54018.09834 kin. ener. [Kcal/mol] : 0.22449 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 $CRITICAL set to 1.02110 (real) CNSsolve> if ($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: 5881 atoms have been selected out of 5881 CNSsolve> do (refy=y) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (refz=z) (all) SELRPN: 5881 atoms have been selected out of 5881 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 = $kharm) (not name h* ) SELRPN: 2329 atoms have been selected out of 5881 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.32961 -0.46494 1.75293 velocity [A/ps] : -0.02265 0.00236 0.02316 ang. mom. [amu A/ps] :-384470.84474 -84696.45095-177607.82126 kin. ener. [Kcal/mol] : 0.74124 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.32961 -0.46494 1.75293 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)=-10083.588 E(kin)=5247.294 temperature=299.332 | | Etotal =-15330.883 grad(E)=20.939 E(BOND)=1262.905 E(ANGL)=1038.397 | | E(DIHE)=781.797 E(IMPR)=1175.601 E(VDW )=681.037 E(ELEC)=-20287.980 | | E(HARM)=0.000 E(CDIH)=0.707 E(NOE )=2.171 E(SANI)=14.483 | ------------------------------------------------------------------------------- NBONDS: found 613130 intra-atom interactions NBONDS: found 613491 intra-atom interactions NBONDS: found 613828 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7549.230 E(kin)=5073.565 temperature=289.422 | | Etotal =-12622.795 grad(E)=28.823 E(BOND)=1739.546 E(ANGL)=1558.494 | | E(DIHE)=788.196 E(IMPR)=1202.619 E(VDW )=562.582 E(ELEC)=-19892.870 | | E(HARM)=1394.877 E(CDIH)=1.596 E(NOE )=3.040 E(SANI)=19.125 | ------------------------------------------------------------------------------- NBONDS: found 614056 intra-atom interactions NBONDS: found 613767 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-7283.311 E(kin)=5410.375 temperature=308.635 | | Etotal =-12693.685 grad(E)=28.237 E(BOND)=1850.666 E(ANGL)=1537.436 | | E(DIHE)=776.708 E(IMPR)=1201.497 E(VDW )=776.494 E(ELEC)=-20144.034 | | E(HARM)=1289.398 E(CDIH)=0.696 E(NOE )=1.155 E(SANI)=16.299 | ------------------------------------------------------------------------------- NBONDS: found 613789 intra-atom interactions NBONDS: found 613499 intra-atom interactions NBONDS: found 613515 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-7343.846 E(kin)=5368.990 temperature=306.274 | | Etotal =-12712.837 grad(E)=27.780 E(BOND)=1822.621 E(ANGL)=1434.073 | | E(DIHE)=784.214 E(IMPR)=1198.595 E(VDW )=684.317 E(ELEC)=-19941.752 | | E(HARM)=1286.266 E(CDIH)=1.782 E(NOE )=2.413 E(SANI)=14.632 | ------------------------------------------------------------------------------- NBONDS: found 613558 intra-atom interactions NBONDS: found 613521 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-7352.689 E(kin)=5283.188 temperature=301.380 | | Etotal =-12635.878 grad(E)=28.575 E(BOND)=1867.298 E(ANGL)=1562.229 | | E(DIHE)=781.638 E(IMPR)=1190.080 E(VDW )=629.528 E(ELEC)=-19965.535 | | E(HARM)=1277.008 E(CDIH)=1.448 E(NOE )=3.203 E(SANI)=17.225 | ------------------------------------------------------------------------------- NBONDS: found 613721 intra-atom interactions NBONDS: found 613745 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-7311.615 E(kin)=5334.665 temperature=304.316 | | Etotal =-12646.280 grad(E)=28.737 E(BOND)=1922.218 E(ANGL)=1529.333 | | E(DIHE)=783.092 E(IMPR)=1186.491 E(VDW )=746.115 E(ELEC)=-20129.451 | | E(HARM)=1292.644 E(CDIH)=1.826 E(NOE )=1.343 E(SANI)=20.109 | ------------------------------------------------------------------------------- NBONDS: found 613464 intra-atom interactions NBONDS: found 613086 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-7400.474 E(kin)=5328.530 temperature=303.966 | | Etotal =-12729.004 grad(E)=27.999 E(BOND)=1854.239 E(ANGL)=1482.112 | | E(DIHE)=795.500 E(IMPR)=1189.647 E(VDW )=701.877 E(ELEC)=-20078.424 | | E(HARM)=1305.602 E(CDIH)=1.607 E(NOE )=1.457 E(SANI)=17.379 | ------------------------------------------------------------------------------- NBONDS: found 613109 intra-atom interactions NBONDS: found 613294 intra-atom interactions NBONDS: found 613391 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-7359.675 E(kin)=5269.318 temperature=300.588 | | Etotal =-12628.993 grad(E)=28.763 E(BOND)=1854.573 E(ANGL)=1540.331 | | E(DIHE)=781.145 E(IMPR)=1190.302 E(VDW )=640.193 E(ELEC)=-19975.991 | | E(HARM)=1317.084 E(CDIH)=3.234 E(NOE )=2.641 E(SANI)=17.494 | ------------------------------------------------------------------------------- NBONDS: found 613496 intra-atom interactions NBONDS: found 613577 intra-atom interactions NBONDS: found 613366 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-7404.445 E(kin)=5414.369 temperature=308.863 | | Etotal =-12818.814 grad(E)=27.284 E(BOND)=1795.291 E(ANGL)=1473.963 | | E(DIHE)=780.902 E(IMPR)=1181.852 E(VDW )=753.858 E(ELEC)=-20111.074 | | E(HARM)=1285.521 E(CDIH)=0.925 E(NOE )=2.286 E(SANI)=17.662 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33093 -0.47241 1.75388 velocity [A/ps] : 0.03289 0.01201 -0.00561 ang. mom. [amu A/ps] : -21424.12261-153498.68126-155935.08482 kin. ener. [Kcal/mol] : 0.88385 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 $CRITICAL set to 1.02954 (real) CNSsolve> if ($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: 5881 atoms have been selected out of 5881 CNSsolve> do (refy=y) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (refz=z) (all) SELRPN: 5881 atoms have been selected out of 5881 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 = $kharm) (not name h* ) SELRPN: 2329 atoms have been selected out of 5881 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33093 -0.47241 1.75388 velocity [A/ps] : 0.01664 -0.03452 -0.02908 ang. mom. [amu A/ps] :-169441.64163 -5967.39474 11723.32469 kin. ener. [Kcal/mol] : 1.62617 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33093 -0.47241 1.75388 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)=-7239.493 E(kin)=6864.841 temperature=391.605 | | Etotal =-14104.335 grad(E)=26.853 E(BOND)=1795.291 E(ANGL)=1473.963 | | E(DIHE)=780.902 E(IMPR)=1181.852 E(VDW )=753.858 E(ELEC)=-20111.074 | | E(HARM)=0.000 E(CDIH)=0.925 E(NOE )=2.286 E(SANI)=17.662 | ------------------------------------------------------------------------------- NBONDS: found 614001 intra-atom interactions NBONDS: found 614416 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-4099.689 E(kin)=6741.512 temperature=384.570 | | Etotal =-10841.201 grad(E)=34.384 E(BOND)=2337.320 E(ANGL)=1991.143 | | E(DIHE)=784.310 E(IMPR)=1217.229 E(VDW )=637.692 E(ELEC)=-19661.198 | | E(HARM)=1829.631 E(CDIH)=0.965 E(NOE )=4.858 E(SANI)=16.847 | ------------------------------------------------------------------------------- NBONDS: found 614602 intra-atom interactions NBONDS: found 614351 intra-atom interactions NBONDS: found 613951 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-3811.155 E(kin)=7132.209 temperature=406.857 | | Etotal =-10943.364 grad(E)=33.357 E(BOND)=2536.906 E(ANGL)=1933.253 | | E(DIHE)=782.415 E(IMPR)=1206.666 E(VDW )=782.204 E(ELEC)=-19843.779 | | E(HARM)=1638.313 E(CDIH)=0.589 E(NOE )=1.811 E(SANI)=18.257 | ------------------------------------------------------------------------------- NBONDS: found 613475 intra-atom interactions NBONDS: found 613503 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-3951.423 E(kin)=7081.559 temperature=403.968 | | Etotal =-11032.981 grad(E)=32.980 E(BOND)=2456.817 E(ANGL)=1866.923 | | E(DIHE)=790.345 E(IMPR)=1207.701 E(VDW )=734.204 E(ELEC)=-19742.037 | | E(HARM)=1620.730 E(CDIH)=3.822 E(NOE )=3.791 E(SANI)=24.721 | ------------------------------------------------------------------------------- NBONDS: found 613383 intra-atom interactions NBONDS: found 613665 intra-atom interactions NBONDS: found 614434 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-3810.888 E(kin)=7051.832 temperature=402.272 | | Etotal =-10862.720 grad(E)=34.147 E(BOND)=2562.580 E(ANGL)=2035.331 | | E(DIHE)=791.428 E(IMPR)=1207.432 E(VDW )=747.827 E(ELEC)=-19822.840 | | E(HARM)=1590.604 E(CDIH)=1.669 E(NOE )=4.294 E(SANI)=18.954 | ------------------------------------------------------------------------------- NBONDS: found 614760 intra-atom interactions NBONDS: found 614537 intra-atom interactions NBONDS: found 614480 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-3907.543 E(kin)=7048.000 temperature=402.053 | | Etotal =-10955.543 grad(E)=33.556 E(BOND)=2536.329 E(ANGL)=1936.213 | | E(DIHE)=787.425 E(IMPR)=1206.370 E(VDW )=790.228 E(ELEC)=-19826.334 | | E(HARM)=1591.170 E(CDIH)=0.929 E(NOE )=2.260 E(SANI)=19.868 | ------------------------------------------------------------------------------- NBONDS: found 614045 intra-atom interactions NBONDS: found 613492 intra-atom interactions NBONDS: found 613381 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-3925.981 E(kin)=7064.203 temperature=402.978 | | Etotal =-10990.184 grad(E)=33.752 E(BOND)=2459.284 E(ANGL)=1906.615 | | E(DIHE)=778.854 E(IMPR)=1211.440 E(VDW )=729.540 E(ELEC)=-19719.584 | | E(HARM)=1621.828 E(CDIH)=1.250 E(NOE )=0.974 E(SANI)=19.616 | ------------------------------------------------------------------------------- NBONDS: found 613524 intra-atom interactions NBONDS: found 613817 intra-atom interactions NBONDS: found 614022 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-3948.456 E(kin)=7047.855 temperature=402.045 | | Etotal =-10996.311 grad(E)=33.606 E(BOND)=2433.234 E(ANGL)=1946.239 | | E(DIHE)=775.199 E(IMPR)=1197.793 E(VDW )=742.048 E(ELEC)=-19818.918 | | E(HARM)=1698.856 E(CDIH)=0.722 E(NOE )=5.761 E(SANI)=22.755 | ------------------------------------------------------------------------------- NBONDS: found 614455 intra-atom interactions NBONDS: found 614272 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-3854.465 E(kin)=7008.109 temperature=399.778 | | Etotal =-10862.574 grad(E)=33.910 E(BOND)=2531.185 E(ANGL)=1974.898 | | E(DIHE)=801.109 E(IMPR)=1196.513 E(VDW )=777.320 E(ELEC)=-19793.012 | | E(HARM)=1620.595 E(CDIH)=6.205 E(NOE )=5.157 E(SANI)=17.456 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33781 -0.46640 1.74936 velocity [A/ps] : -0.01997 0.00336 -0.03000 ang. mom. [amu A/ps] :-386011.15082 210585.44205-380049.38650 kin. ener. [Kcal/mol] : 0.92057 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 $CRITICAL set to 0.999445 (real) CNSsolve> if ($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: 5881 atoms have been selected out of 5881 CNSsolve> do (refy=y) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (refz=z) (all) SELRPN: 5881 atoms have been selected out of 5881 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 = $kharm) (not name h* ) SELRPN: 2329 atoms have been selected out of 5881 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=$timestepheat {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33781 -0.46640 1.74936 velocity [A/ps] : -0.00314 0.03205 0.02699 ang. mom. [amu A/ps] : 134005.11117 61765.40638-301942.64595 kin. ener. [Kcal/mol] : 1.24105 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33781 -0.46640 1.74936 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)=-3726.503 E(kin)=8756.667 temperature=499.524 | | Etotal =-12483.169 grad(E)=33.431 E(BOND)=2531.185 E(ANGL)=1974.898 | | E(DIHE)=801.109 E(IMPR)=1196.513 E(VDW )=777.320 E(ELEC)=-19793.012 | | E(HARM)=0.000 E(CDIH)=6.205 E(NOE )=5.157 E(SANI)=17.456 | ------------------------------------------------------------------------------- NBONDS: found 614169 intra-atom interactions NBONDS: found 614499 intra-atom interactions NBONDS: found 614433 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-566.030 E(kin)=8362.343 temperature=477.030 | | Etotal =-8928.373 grad(E)=39.378 E(BOND)=2947.765 E(ANGL)=2607.954 | | E(DIHE)=804.024 E(IMPR)=1226.249 E(VDW )=560.406 E(ELEC)=-19283.175 | | E(HARM)=2177.891 E(CDIH)=0.724 E(NOE )=8.689 E(SANI)=21.100 | ------------------------------------------------------------------------------- NBONDS: found 615051 intra-atom interactions NBONDS: found 615195 intra-atom interactions NBONDS: found 615214 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-348.442 E(kin)=9029.698 temperature=515.100 | | Etotal =-9378.140 grad(E)=37.286 E(BOND)=3096.342 E(ANGL)=2322.648 | | E(DIHE)=804.487 E(IMPR)=1224.321 E(VDW )=755.352 E(ELEC)=-19518.427 | | E(HARM)=1903.946 E(CDIH)=9.568 E(NOE )=3.612 E(SANI)=20.012 | ------------------------------------------------------------------------------- NBONDS: found 614848 intra-atom interactions NBONDS: found 614796 intra-atom interactions NBONDS: found 614537 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-356.457 E(kin)=8730.425 temperature=498.028 | | Etotal =-9086.882 grad(E)=37.949 E(BOND)=3131.969 E(ANGL)=2317.379 | | E(DIHE)=813.546 E(IMPR)=1219.026 E(VDW )=778.282 E(ELEC)=-19333.991 | | E(HARM)=1960.392 E(CDIH)=2.417 E(NOE )=4.428 E(SANI)=19.670 | ------------------------------------------------------------------------------- NBONDS: found 614432 intra-atom interactions NBONDS: found 614486 intra-atom interactions NBONDS: found 614735 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-252.250 E(kin)=8844.895 temperature=504.557 | | Etotal =-9097.146 grad(E)=39.016 E(BOND)=3021.774 E(ANGL)=2445.298 | | E(DIHE)=807.540 E(IMPR)=1236.711 E(VDW )=719.900 E(ELEC)=-19261.808 | | E(HARM)=1902.556 E(CDIH)=5.574 E(NOE )=5.762 E(SANI)=19.547 | ------------------------------------------------------------------------------- NBONDS: found 614729 intra-atom interactions NBONDS: found 614674 intra-atom interactions NBONDS: found 614408 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-279.321 E(kin)=8907.093 temperature=508.106 | | Etotal =-9186.414 grad(E)=38.481 E(BOND)=3074.810 E(ANGL)=2363.454 | | E(DIHE)=802.575 E(IMPR)=1223.285 E(VDW )=796.168 E(ELEC)=-19437.330 | | E(HARM)=1960.987 E(CDIH)=2.519 E(NOE )=7.367 E(SANI)=19.752 | ------------------------------------------------------------------------------- NBONDS: found 614306 intra-atom interactions NBONDS: found 614377 intra-atom interactions NBONDS: found 614294 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-364.015 E(kin)=8737.541 temperature=498.433 | | Etotal =-9101.555 grad(E)=38.054 E(BOND)=3047.139 E(ANGL)=2374.934 | | E(DIHE)=796.086 E(IMPR)=1206.648 E(VDW )=769.465 E(ELEC)=-19258.597 | | E(HARM)=1929.733 E(CDIH)=3.435 E(NOE )=7.208 E(SANI)=22.394 | ------------------------------------------------------------------------------- NBONDS: found 614443 intra-atom interactions NBONDS: found 614372 intra-atom interactions NBONDS: found 614389 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-362.326 E(kin)=8764.753 temperature=499.986 | | Etotal =-9127.078 grad(E)=38.414 E(BOND)=3019.642 E(ANGL)=2489.712 | | E(DIHE)=813.190 E(IMPR)=1200.321 E(VDW )=826.089 E(ELEC)=-19501.717 | | E(HARM)=1995.549 E(CDIH)=4.145 E(NOE )=7.471 E(SANI)=18.520 | ------------------------------------------------------------------------------- NBONDS: found 614397 intra-atom interactions NBONDS: found 614218 intra-atom interactions NBONDS: found 614606 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-374.338 E(kin)=8788.111 temperature=501.318 | | Etotal =-9162.449 grad(E)=38.418 E(BOND)=3056.278 E(ANGL)=2449.233 | | E(DIHE)=805.560 E(IMPR)=1204.514 E(VDW )=758.969 E(ELEC)=-19401.732 | | E(HARM)=1934.790 E(CDIH)=5.529 E(NOE )=5.809 E(SANI)=18.599 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : 0.01247 0.05152 -0.02733 ang. mom. [amu A/ps] :-150852.14767 274123.33228-521933.41884 kin. ener. [Kcal/mol] : 2.49983 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 $CRITICAL set to 1.00264 (real) CNSsolve> if ($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: 5881 atoms have been selected out of 5881 CNSsolve> do (refy=y) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (refz=z) (all) SELRPN: 5881 atoms have been selected out of 5881 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: $timestepheat CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* ------------------------ refinement at high T: --------------------------- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 IGROup> end CNSsolve> do (harm = 0) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$hotcycle timest=$timestephot {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : -0.00404 -0.02882 -0.01645 ang. mom. [amu A/ps] :-690935.16505 -59444.89503-156441.19799 kin. ener. [Kcal/mol] : 0.78521 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 10651 exclusions and 5857 interactions(1-4) NBONDS: found 614606 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-1497.334 E(kin)=8794.346 temperature=501.674 | | Etotal =-10291.679 grad(E)=37.933 E(BOND)=3056.278 E(ANGL)=2449.233 | | E(DIHE)=1611.121 E(IMPR)=1204.514 E(VDW )=758.969 E(ELEC)=-19401.732 | | E(HARM)=0.000 E(CDIH)=5.529 E(NOE )=5.809 E(SANI)=18.599 | ------------------------------------------------------------------------------- NBONDS: found 614692 intra-atom interactions NBONDS: found 614767 intra-atom interactions NBONDS: found 615270 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1314.150 E(kin)=8835.525 temperature=504.023 | | Etotal =-10149.675 grad(E)=37.984 E(BOND)=2870.824 E(ANGL)=2583.206 | | E(DIHE)=1549.774 E(IMPR)=1226.798 E(VDW )=679.824 E(ELEC)=-19091.554 | | E(HARM)=0.000 E(CDIH)=2.759 E(NOE )=8.200 E(SANI)=20.494 | ------------------------------------------------------------------------------- NBONDS: found 615891 intra-atom interactions NBONDS: found 616923 intra-atom interactions NBONDS: found 618050 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-1660.897 E(kin)=8879.152 temperature=506.512 | | Etotal =-10540.049 grad(E)=36.009 E(BOND)=2942.201 E(ANGL)=2374.537 | | E(DIHE)=1506.980 E(IMPR)=1239.685 E(VDW )=467.126 E(ELEC)=-19105.941 | | E(HARM)=0.000 E(CDIH)=3.642 E(NOE )=11.055 E(SANI)=20.666 | ------------------------------------------------------------------------------- NBONDS: found 619587 intra-atom interactions NBONDS: found 621160 intra-atom interactions NBONDS: found 622887 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-1948.840 E(kin)=8661.647 temperature=494.104 | | Etotal =-10610.487 grad(E)=37.686 E(BOND)=3015.127 E(ANGL)=2488.503 | | E(DIHE)=1530.429 E(IMPR)=1258.844 E(VDW )=460.241 E(ELEC)=-19394.997 | | E(HARM)=0.000 E(CDIH)=1.419 E(NOE )=11.145 E(SANI)=18.803 | ------------------------------------------------------------------------------- NBONDS: found 624233 intra-atom interactions NBONDS: found 626030 intra-atom interactions NBONDS: found 627853 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-2110.253 E(kin)=8875.334 temperature=506.294 | | Etotal =-10985.586 grad(E)=36.465 E(BOND)=2768.376 E(ANGL)=2458.507 | | E(DIHE)=1510.803 E(IMPR)=1284.220 E(VDW )=511.249 E(ELEC)=-19565.351 | | E(HARM)=0.000 E(CDIH)=4.731 E(NOE )=17.523 E(SANI)=24.358 | ------------------------------------------------------------------------------- NBONDS: found 629508 intra-atom interactions NBONDS: found 631910 intra-atom interactions NBONDS: found 634303 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-2375.685 E(kin)=8812.664 temperature=502.719 | | Etotal =-11188.350 grad(E)=36.320 E(BOND)=2853.477 E(ANGL)=2421.331 | | E(DIHE)=1482.603 E(IMPR)=1270.484 E(VDW )=549.570 E(ELEC)=-19816.309 | | E(HARM)=0.000 E(CDIH)=4.989 E(NOE )=20.550 E(SANI)=24.956 | ------------------------------------------------------------------------------- NBONDS: found 636502 intra-atom interactions NBONDS: found 638752 intra-atom interactions NBONDS: found 641397 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-2640.539 E(kin)=8733.627 temperature=498.210 | | Etotal =-11374.166 grad(E)=36.360 E(BOND)=2878.367 E(ANGL)=2438.317 | | E(DIHE)=1484.698 E(IMPR)=1265.685 E(VDW )=638.330 E(ELEC)=-20131.833 | | E(HARM)=0.000 E(CDIH)=9.991 E(NOE )=17.830 E(SANI)=24.450 | ------------------------------------------------------------------------------- NBONDS: found 643817 intra-atom interactions NBONDS: found 646182 intra-atom interactions NBONDS: found 648582 intra-atom interactions NBONDS: found 651434 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-2855.595 E(kin)=8764.952 temperature=499.997 | | Etotal =-11620.547 grad(E)=35.944 E(BOND)=2705.383 E(ANGL)=2560.611 | | E(DIHE)=1473.637 E(IMPR)=1249.235 E(VDW )=728.136 E(ELEC)=-20383.477 | | E(HARM)=0.000 E(CDIH)=6.910 E(NOE )=14.843 E(SANI)=24.175 | ------------------------------------------------------------------------------- NBONDS: found 654054 intra-atom interactions NBONDS: found 656513 intra-atom interactions NBONDS: found 659540 intra-atom interactions -------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=-2901.603 E(kin)=8835.826 temperature=504.040 | | Etotal =-11737.428 grad(E)=35.558 E(BOND)=2738.184 E(ANGL)=2410.295 | | E(DIHE)=1508.457 E(IMPR)=1273.737 E(VDW )=630.187 E(ELEC)=-20344.480 | | E(HARM)=0.000 E(CDIH)=6.761 E(NOE )=16.725 E(SANI)=22.707 | ------------------------------------------------------------------------------- NBONDS: found 662576 intra-atom interactions NBONDS: found 665039 intra-atom interactions NBONDS: found 667919 intra-atom interactions -------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=-3076.974 E(kin)=8819.558 temperature=503.112 | | Etotal =-11896.532 grad(E)=35.391 E(BOND)=2701.625 E(ANGL)=2399.087 | | E(DIHE)=1500.697 E(IMPR)=1283.384 E(VDW )=555.695 E(ELEC)=-20376.433 | | E(HARM)=0.000 E(CDIH)=4.367 E(NOE )=11.042 E(SANI)=24.004 | ------------------------------------------------------------------------------- NBONDS: found 670089 intra-atom interactions NBONDS: found 673481 intra-atom interactions NBONDS: found 676573 intra-atom interactions -------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=-3263.999 E(kin)=8792.996 temperature=501.597 | | Etotal =-12056.995 grad(E)=35.361 E(BOND)=2660.637 E(ANGL)=2367.042 | | E(DIHE)=1507.472 E(IMPR)=1268.024 E(VDW )=597.273 E(ELEC)=-20506.281 | | E(HARM)=0.000 E(CDIH)=2.424 E(NOE )=25.513 E(SANI)=20.902 | ------------------------------------------------------------------------------- NBONDS: found 679307 intra-atom interactions NBONDS: found 682214 intra-atom interactions NBONDS: found 684883 intra-atom interactions -------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=-3299.637 E(kin)=8787.528 temperature=501.285 | | Etotal =-12087.165 grad(E)=35.372 E(BOND)=2715.406 E(ANGL)=2387.081 | | E(DIHE)=1491.679 E(IMPR)=1290.411 E(VDW )=605.276 E(ELEC)=-20622.982 | | E(HARM)=0.000 E(CDIH)=6.623 E(NOE )=14.034 E(SANI)=25.307 | ------------------------------------------------------------------------------- NBONDS: found 687432 intra-atom interactions NBONDS: found 689913 intra-atom interactions NBONDS: found 692731 intra-atom interactions NBONDS: found 695759 intra-atom interactions -------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=-3509.291 E(kin)=8798.260 temperature=501.897 | | Etotal =-12307.551 grad(E)=35.336 E(BOND)=2747.760 E(ANGL)=2352.827 | | E(DIHE)=1476.770 E(IMPR)=1274.615 E(VDW )=517.237 E(ELEC)=-20735.355 | | E(HARM)=0.000 E(CDIH)=7.037 E(NOE )=24.803 E(SANI)=26.755 | ------------------------------------------------------------------------------- NBONDS: found 698577 intra-atom interactions NBONDS: found 701209 intra-atom interactions NBONDS: found 703939 intra-atom interactions -------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=-3561.781 E(kin)=8698.956 temperature=496.232 | | Etotal =-12260.737 grad(E)=35.529 E(BOND)=2705.143 E(ANGL)=2382.787 | | E(DIHE)=1482.352 E(IMPR)=1264.691 E(VDW )=548.276 E(ELEC)=-20695.119 | | E(HARM)=0.000 E(CDIH)=5.582 E(NOE )=22.266 E(SANI)=23.286 | ------------------------------------------------------------------------------- NBONDS: found 706729 intra-atom interactions NBONDS: found 709547 intra-atom interactions NBONDS: found 712372 intra-atom interactions -------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=-3589.589 E(kin)=8786.744 temperature=501.240 | | Etotal =-12376.334 grad(E)=35.361 E(BOND)=2660.319 E(ANGL)=2349.471 | | E(DIHE)=1484.416 E(IMPR)=1273.920 E(VDW )=458.093 E(ELEC)=-20660.788 | | E(HARM)=0.000 E(CDIH)=9.387 E(NOE )=24.791 E(SANI)=24.058 | ------------------------------------------------------------------------------- NBONDS: found 715154 intra-atom interactions NBONDS: found 717808 intra-atom interactions NBONDS: found 720808 intra-atom interactions -------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=-3675.357 E(kin)=8787.670 temperature=501.293 | | Etotal =-12463.027 grad(E)=34.928 E(BOND)=2657.359 E(ANGL)=2279.317 | | E(DIHE)=1483.803 E(IMPR)=1287.675 E(VDW )=587.613 E(ELEC)=-20810.935 | | E(HARM)=0.000 E(CDIH)=6.053 E(NOE )=17.459 E(SANI)=28.626 | ------------------------------------------------------------------------------- NBONDS: found 723637 intra-atom interactions NBONDS: found 726376 intra-atom interactions NBONDS: found 728893 intra-atom interactions -------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=-3780.904 E(kin)=8686.946 temperature=495.547 | | Etotal =-12467.850 grad(E)=35.749 E(BOND)=2661.874 E(ANGL)=2444.615 | | E(DIHE)=1442.742 E(IMPR)=1288.197 E(VDW )=474.515 E(ELEC)=-20825.286 | | E(HARM)=0.000 E(CDIH)=9.441 E(NOE )=8.606 E(SANI)=27.446 | ------------------------------------------------------------------------------- NBONDS: found 731356 intra-atom interactions NBONDS: found 733705 intra-atom interactions NBONDS: found 735827 intra-atom interactions -------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=-3784.629 E(kin)=8759.056 temperature=499.661 | | Etotal =-12543.685 grad(E)=34.914 E(BOND)=2678.327 E(ANGL)=2382.190 | | E(DIHE)=1434.469 E(IMPR)=1280.876 E(VDW )=525.565 E(ELEC)=-20893.368 | | E(HARM)=0.000 E(CDIH)=6.781 E(NOE )=15.347 E(SANI)=26.128 | ------------------------------------------------------------------------------- NBONDS: found 738092 intra-atom interactions NBONDS: found 740402 intra-atom interactions NBONDS: found 742117 intra-atom interactions -------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=-3920.875 E(kin)=8652.555 temperature=493.585 | | Etotal =-12573.430 grad(E)=34.713 E(BOND)=2625.565 E(ANGL)=2443.090 | | E(DIHE)=1435.208 E(IMPR)=1293.382 E(VDW )=562.521 E(ELEC)=-20988.543 | | E(HARM)=0.000 E(CDIH)=5.844 E(NOE )=27.677 E(SANI)=21.826 | ------------------------------------------------------------------------------- NBONDS: found 744280 intra-atom interactions NBONDS: found 746434 intra-atom interactions NBONDS: found 748483 intra-atom interactions -------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=-3868.500 E(kin)=8680.915 temperature=495.203 | | Etotal =-12549.415 grad(E)=35.222 E(BOND)=2654.256 E(ANGL)=2429.510 | | E(DIHE)=1436.845 E(IMPR)=1284.327 E(VDW )=386.101 E(ELEC)=-20791.078 | | E(HARM)=0.000 E(CDIH)=9.667 E(NOE )=15.326 E(SANI)=25.630 | ------------------------------------------------------------------------------- NBONDS: found 750209 intra-atom interactions NBONDS: found 752042 intra-atom interactions NBONDS: found 753975 intra-atom interactions -------------------- step= 1000 at 4.00000 ps ------------------------ | E(kin)+E(total)=-3953.468 E(kin)=8787.263 temperature=501.270 | | Etotal =-12740.731 grad(E)=34.253 E(BOND)=2544.609 E(ANGL)=2338.161 | | E(DIHE)=1442.553 E(IMPR)=1288.890 E(VDW )=557.222 E(ELEC)=-20963.905 | | E(HARM)=0.000 E(CDIH)=10.922 E(NOE )=16.955 E(SANI)=23.863 | ------------------------------------------------------------------------------- NBONDS: found 755427 intra-atom interactions NBONDS: found 756770 intra-atom interactions NBONDS: found 758573 intra-atom interactions NBONDS: found 760208 intra-atom interactions -------------------- step= 1050 at 4.20000 ps ------------------------ | E(kin)+E(total)=-3903.166 E(kin)=8723.155 temperature=497.613 | | Etotal =-12626.321 grad(E)=34.659 E(BOND)=2582.204 E(ANGL)=2432.805 | | E(DIHE)=1478.359 E(IMPR)=1285.075 E(VDW )=339.465 E(ELEC)=-20801.531 | | E(HARM)=0.000 E(CDIH)=5.992 E(NOE )=27.612 E(SANI)=23.698 | ------------------------------------------------------------------------------- NBONDS: found 761724 intra-atom interactions NBONDS: found 762954 intra-atom interactions NBONDS: found 764461 intra-atom interactions -------------------- step= 1100 at 4.40000 ps ------------------------ | E(kin)+E(total)=-3745.084 E(kin)=8760.886 temperature=499.765 | | Etotal =-12505.970 grad(E)=35.109 E(BOND)=2602.728 E(ANGL)=2431.108 | | E(DIHE)=1476.084 E(IMPR)=1283.030 E(VDW )=397.485 E(ELEC)=-20750.085 | | E(HARM)=0.000 E(CDIH)=9.271 E(NOE )=19.951 E(SANI)=24.458 | ------------------------------------------------------------------------------- NBONDS: found 765680 intra-atom interactions NBONDS: found 766651 intra-atom interactions NBONDS: found 767586 intra-atom interactions -------------------- step= 1150 at 4.60000 ps ------------------------ | E(kin)+E(total)=-3966.253 E(kin)=8761.198 temperature=499.783 | | Etotal =-12727.451 grad(E)=35.006 E(BOND)=2621.362 E(ANGL)=2370.788 | | E(DIHE)=1459.397 E(IMPR)=1286.786 E(VDW )=396.566 E(ELEC)=-20904.469 | | E(HARM)=0.000 E(CDIH)=7.237 E(NOE )=15.374 E(SANI)=19.507 | ------------------------------------------------------------------------------- NBONDS: found 768454 intra-atom interactions NBONDS: found 769422 intra-atom interactions NBONDS: found 770175 intra-atom interactions -------------------- step= 1200 at 4.80000 ps ------------------------ | E(kin)+E(total)=-3997.426 E(kin)=8749.573 temperature=499.120 | | Etotal =-12746.998 grad(E)=34.944 E(BOND)=2637.330 E(ANGL)=2405.151 | | E(DIHE)=1435.580 E(IMPR)=1283.244 E(VDW )=285.467 E(ELEC)=-20845.208 | | E(HARM)=0.000 E(CDIH)=10.365 E(NOE )=13.357 E(SANI)=27.714 | ------------------------------------------------------------------------------- NBONDS: found 770827 intra-atom interactions NBONDS: found 771673 intra-atom interactions NBONDS: found 772478 intra-atom interactions -------------------- step= 1250 at 5.00000 ps ------------------------ | E(kin)+E(total)=-4051.640 E(kin)=8689.302 temperature=495.682 | | Etotal =-12740.942 grad(E)=34.722 E(BOND)=2615.472 E(ANGL)=2339.699 | | E(DIHE)=1446.573 E(IMPR)=1267.181 E(VDW )=334.161 E(ELEC)=-20805.350 | | E(HARM)=0.000 E(CDIH)=9.407 E(NOE )=22.079 E(SANI)=29.836 | ------------------------------------------------------------------------------- NBONDS: found 772892 intra-atom interactions NBONDS: found 773450 intra-atom interactions NBONDS: found 773914 intra-atom interactions -------------------- step= 1300 at 5.20000 ps ------------------------ | E(kin)+E(total)=-4015.919 E(kin)=8689.311 temperature=495.682 | | Etotal =-12705.229 grad(E)=35.075 E(BOND)=2644.501 E(ANGL)=2403.173 | | E(DIHE)=1481.343 E(IMPR)=1273.079 E(VDW )=295.388 E(ELEC)=-20871.665 | | E(HARM)=0.000 E(CDIH)=8.088 E(NOE )=32.776 E(SANI)=28.087 | ------------------------------------------------------------------------------- NBONDS: found 774309 intra-atom interactions NBONDS: found 774800 intra-atom interactions NBONDS: found 775214 intra-atom interactions -------------------- step= 1350 at 5.40000 ps ------------------------ | E(kin)+E(total)=-4007.491 E(kin)=8789.386 temperature=501.391 | | Etotal =-12796.877 grad(E)=34.695 E(BOND)=2628.007 E(ANGL)=2336.547 | | E(DIHE)=1472.102 E(IMPR)=1284.051 E(VDW )=252.638 E(ELEC)=-20828.165 | | E(HARM)=0.000 E(CDIH)=6.298 E(NOE )=21.095 E(SANI)=30.550 | ------------------------------------------------------------------------------- NBONDS: found 775662 intra-atom interactions NBONDS: found 776068 intra-atom interactions NBONDS: found 776203 intra-atom interactions NBONDS: found 776486 intra-atom interactions -------------------- step= 1400 at 5.60000 ps ------------------------ | E(kin)+E(total)=-3988.172 E(kin)=8720.948 temperature=497.487 | | Etotal =-12709.119 grad(E)=34.699 E(BOND)=2666.198 E(ANGL)=2389.550 | | E(DIHE)=1470.993 E(IMPR)=1275.945 E(VDW )=316.231 E(ELEC)=-20882.242 | | E(HARM)=0.000 E(CDIH)=7.214 E(NOE )=20.100 E(SANI)=26.892 | ------------------------------------------------------------------------------- NBONDS: found 776724 intra-atom interactions NBONDS: found 777123 intra-atom interactions NBONDS: found 777315 intra-atom interactions -------------------- step= 1450 at 5.80000 ps ------------------------ | E(kin)+E(total)=-3962.118 E(kin)=8740.221 temperature=498.586 | | Etotal =-12702.339 grad(E)=35.130 E(BOND)=2652.458 E(ANGL)=2416.017 | | E(DIHE)=1461.872 E(IMPR)=1280.706 E(VDW )=294.335 E(ELEC)=-20865.554 | | E(HARM)=0.000 E(CDIH)=6.480 E(NOE )=26.580 E(SANI)=24.766 | ------------------------------------------------------------------------------- NBONDS: found 777529 intra-atom interactions NBONDS: found 777792 intra-atom interactions NBONDS: found 778076 intra-atom interactions -------------------- step= 1500 at 6.00000 ps ------------------------ | E(kin)+E(total)=-4114.416 E(kin)=8767.517 temperature=500.143 | | Etotal =-12881.933 grad(E)=34.583 E(BOND)=2624.497 E(ANGL)=2318.011 | | E(DIHE)=1445.194 E(IMPR)=1284.556 E(VDW )=408.707 E(ELEC)=-21028.418 | | E(HARM)=0.000 E(CDIH)=4.799 E(NOE )=30.439 E(SANI)=30.282 | ------------------------------------------------------------------------------- NBONDS: found 778533 intra-atom interactions NBONDS: found 778775 intra-atom interactions NBONDS: found 779056 intra-atom interactions -------------------- step= 1550 at 6.20000 ps ------------------------ | E(kin)+E(total)=-4187.817 E(kin)=8763.137 temperature=499.894 | | Etotal =-12950.954 grad(E)=34.711 E(BOND)=2597.928 E(ANGL)=2353.573 | | E(DIHE)=1435.670 E(IMPR)=1286.802 E(VDW )=255.688 E(ELEC)=-20946.644 | | E(HARM)=0.000 E(CDIH)=10.731 E(NOE )=22.946 E(SANI)=32.351 | ------------------------------------------------------------------------------- NBONDS: found 779324 intra-atom interactions NBONDS: found 779258 intra-atom interactions NBONDS: found 779159 intra-atom interactions -------------------- step= 1600 at 6.40000 ps ------------------------ | E(kin)+E(total)=-4199.973 E(kin)=8750.408 temperature=499.167 | | Etotal =-12950.381 grad(E)=34.414 E(BOND)=2612.060 E(ANGL)=2323.660 | | E(DIHE)=1456.517 E(IMPR)=1267.778 E(VDW )=317.316 E(ELEC)=-20985.654 | | E(HARM)=0.000 E(CDIH)=6.693 E(NOE )=25.997 E(SANI)=25.252 | ------------------------------------------------------------------------------- NBONDS: found 779604 intra-atom interactions NBONDS: found 779908 intra-atom interactions NBONDS: found 780083 intra-atom interactions -------------------- step= 1650 at 6.60000 ps ------------------------ | E(kin)+E(total)=-4165.168 E(kin)=8772.352 temperature=500.419 | | Etotal =-12937.520 grad(E)=34.303 E(BOND)=2610.696 E(ANGL)=2379.646 | | E(DIHE)=1463.271 E(IMPR)=1264.412 E(VDW )=285.254 E(ELEC)=-20986.666 | | E(HARM)=0.000 E(CDIH)=7.723 E(NOE )=13.400 E(SANI)=24.744 | ------------------------------------------------------------------------------- NBONDS: found 780376 intra-atom interactions NBONDS: found 780823 intra-atom interactions NBONDS: found 781300 intra-atom interactions NBONDS: found 781717 intra-atom interactions -------------------- step= 1700 at 6.80000 ps ------------------------ | E(kin)+E(total)=-4145.832 E(kin)=8691.205 temperature=495.790 | | Etotal =-12837.037 grad(E)=34.599 E(BOND)=2648.879 E(ANGL)=2386.396 | | E(DIHE)=1464.829 E(IMPR)=1270.229 E(VDW )=324.785 E(ELEC)=-20986.670 | | E(HARM)=0.000 E(CDIH)=7.394 E(NOE )=22.705 E(SANI)=24.418 | ------------------------------------------------------------------------------- NBONDS: found 781996 intra-atom interactions NBONDS: found 782399 intra-atom interactions NBONDS: found 782581 intra-atom interactions -------------------- step= 1750 at 7.00000 ps ------------------------ | E(kin)+E(total)=-4115.399 E(kin)=8836.735 temperature=504.092 | | Etotal =-12952.134 grad(E)=34.183 E(BOND)=2541.484 E(ANGL)=2323.151 | | E(DIHE)=1447.588 E(IMPR)=1281.878 E(VDW )=301.189 E(ELEC)=-20887.741 | | E(HARM)=0.000 E(CDIH)=4.705 E(NOE )=6.008 E(SANI)=29.604 | ------------------------------------------------------------------------------- NBONDS: found 782308 intra-atom interactions NBONDS: found 782197 intra-atom interactions NBONDS: found 782220 intra-atom interactions -------------------- step= 1800 at 7.20000 ps ------------------------ | E(kin)+E(total)=-4145.923 E(kin)=8800.819 temperature=502.043 | | Etotal =-12946.742 grad(E)=34.095 E(BOND)=2528.980 E(ANGL)=2363.725 | | E(DIHE)=1432.134 E(IMPR)=1269.594 E(VDW )=327.271 E(ELEC)=-20910.853 | | E(HARM)=0.000 E(CDIH)=4.263 E(NOE )=11.352 E(SANI)=26.792 | ------------------------------------------------------------------------------- NBONDS: found 782044 intra-atom interactions NBONDS: found 782339 intra-atom interactions NBONDS: found 782299 intra-atom interactions -------------------- step= 1850 at 7.40000 ps ------------------------ | E(kin)+E(total)=-4061.518 E(kin)=8749.988 temperature=499.143 | | Etotal =-12811.506 grad(E)=34.763 E(BOND)=2588.149 E(ANGL)=2378.520 | | E(DIHE)=1448.972 E(IMPR)=1279.771 E(VDW )=214.301 E(ELEC)=-20777.408 | | E(HARM)=0.000 E(CDIH)=6.375 E(NOE )=17.693 E(SANI)=32.121 | ------------------------------------------------------------------------------- NBONDS: found 782497 intra-atom interactions NBONDS: found 782676 intra-atom interactions NBONDS: found 782792 intra-atom interactions -------------------- step= 1900 at 7.60000 ps ------------------------ | E(kin)+E(total)=-4062.293 E(kin)=8781.219 temperature=500.925 | | Etotal =-12843.513 grad(E)=34.320 E(BOND)=2544.771 E(ANGL)=2351.113 | | E(DIHE)=1432.962 E(IMPR)=1282.367 E(VDW )=223.935 E(ELEC)=-20718.530 | | E(HARM)=0.000 E(CDIH)=5.500 E(NOE )=9.253 E(SANI)=25.117 | ------------------------------------------------------------------------------- NBONDS: found 782603 intra-atom interactions NBONDS: found 782259 intra-atom interactions NBONDS: found 782124 intra-atom interactions -------------------- step= 1950 at 7.80000 ps ------------------------ | E(kin)+E(total)=-4019.207 E(kin)=8827.503 temperature=503.565 | | Etotal =-12846.709 grad(E)=34.659 E(BOND)=2535.472 E(ANGL)=2378.379 | | E(DIHE)=1406.699 E(IMPR)=1251.169 E(VDW )=218.129 E(ELEC)=-20687.418 | | E(HARM)=0.000 E(CDIH)=8.263 E(NOE )=15.840 E(SANI)=26.757 | ------------------------------------------------------------------------------- NBONDS: found 781828 intra-atom interactions NBONDS: found 781632 intra-atom interactions NBONDS: found 781204 intra-atom interactions NBONDS: found 780853 intra-atom interactions ----------------- final step= 2000 at 8.00000 ps --------------------- | E(kin)+E(total)=-3941.729 E(kin)=8695.520 temperature=496.036 | | Etotal =-12637.250 grad(E)=34.580 E(BOND)=2623.285 E(ANGL)=2408.875 | | E(DIHE)=1422.648 E(IMPR)=1275.116 E(VDW )=250.795 E(ELEC)=-20672.168 | | E(HARM)=0.000 E(CDIH)=6.363 E(NOE )=19.220 E(SANI)=28.616 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : 0.00786 -0.00252 0.00282 ang. mom. [amu A/ps] : -70107.07414 17790.67590 543006.63509 kin. ener. [Kcal/mol] : 0.05351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 10651 exclusions and 5857 interactions(1-4) NBONDS: found 780853 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-2115.361 E(kin)=8819.366 temperature=503.101 | | Etotal =-10934.727 grad(E)=35.106 E(BOND)=2623.285 E(ANGL)=2757.891 | | E(DIHE)=2133.972 E(IMPR)=1912.674 E(VDW )=250.795 E(ELEC)=-20672.168 | | E(HARM)=0.000 E(CDIH)=6.363 E(NOE )=19.220 E(SANI)=33.240 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-2233.214 E(kin)=8984.413 temperature=512.516 | | Etotal =-11217.627 grad(E)=34.496 E(BOND)=2670.853 E(ANGL)=2397.597 | | E(DIHE)=2114.584 E(IMPR)=1843.460 E(VDW )=247.129 E(ELEC)=-20553.025 | | E(HARM)=0.000 E(CDIH)=11.034 E(NOE )=16.662 E(SANI)=34.081 | ------------------------------------------------------------------------------- NBONDS: found 780824 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2330.450 E(kin)=8837.557 temperature=504.139 | | Etotal =-11168.007 grad(E)=35.156 E(BOND)=2628.299 E(ANGL)=2517.377 | | E(DIHE)=2103.254 E(IMPR)=1832.675 E(VDW )=270.104 E(ELEC)=-20576.169 | | E(HARM)=0.000 E(CDIH)=12.330 E(NOE )=16.444 E(SANI)=27.678 | ------------------------------------------------------------------------------- NBONDS: found 780848 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2486.375 E(kin)=8860.930 temperature=505.472 | | Etotal =-11347.305 grad(E)=34.932 E(BOND)=2655.302 E(ANGL)=2466.840 | | E(DIHE)=2074.309 E(IMPR)=1862.167 E(VDW )=259.670 E(ELEC)=-20722.295 | | E(HARM)=0.000 E(CDIH)=12.046 E(NOE )=16.741 E(SANI)=27.914 | ------------------------------------------------------------------------------- NBONDS: found 780310 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2575.311 E(kin)=8876.609 temperature=506.367 | | Etotal =-11451.921 grad(E)=33.996 E(BOND)=2622.159 E(ANGL)=2404.179 | | E(DIHE)=2075.923 E(IMPR)=1838.130 E(VDW )=297.839 E(ELEC)=-20752.032 | | E(HARM)=0.000 E(CDIH)=8.911 E(NOE )=23.165 E(SANI)=29.806 | ------------------------------------------------------------------------------- NBONDS: found 780255 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2617.662 E(kin)=8730.560 temperature=498.035 | | Etotal =-11348.221 grad(E)=35.006 E(BOND)=2648.224 E(ANGL)=2461.923 | | E(DIHE)=2086.530 E(IMPR)=1810.252 E(VDW )=290.895 E(ELEC)=-20692.065 | | E(HARM)=0.000 E(CDIH)=4.441 E(NOE )=15.808 E(SANI)=25.772 | ------------------------------------------------------------------------------- NBONDS: found 780196 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2658.190 E(kin)=8759.602 temperature=499.692 | | Etotal =-11417.792 grad(E)=34.432 E(BOND)=2608.841 E(ANGL)=2444.359 | | E(DIHE)=2065.815 E(IMPR)=1817.081 E(VDW )=257.511 E(ELEC)=-20661.397 | | E(HARM)=0.000 E(CDIH)=6.142 E(NOE )=15.490 E(SANI)=28.366 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2675.639 E(kin)=8832.692 temperature=503.861 | | Etotal =-11508.330 grad(E)=34.381 E(BOND)=2617.056 E(ANGL)=2328.908 | | E(DIHE)=2070.697 E(IMPR)=1848.514 E(VDW )=283.908 E(ELEC)=-20698.304 | | E(HARM)=0.000 E(CDIH)=3.678 E(NOE )=13.242 E(SANI)=23.971 | ------------------------------------------------------------------------------- NBONDS: found 779663 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2682.248 E(kin)=8701.692 temperature=496.388 | | Etotal =-11383.940 grad(E)=34.723 E(BOND)=2634.377 E(ANGL)=2463.569 | | E(DIHE)=2073.230 E(IMPR)=1812.767 E(VDW )=323.161 E(ELEC)=-20736.382 | | E(HARM)=0.000 E(CDIH)=6.688 E(NOE )=15.965 E(SANI)=22.686 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 0.992777 (real) CNSsolve> if ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : -0.03530 0.06500 -0.01259 ang. mom. [amu A/ps] : 254278.70984 25128.58133 -16182.38826 kin. ener. [Kcal/mol] : 3.95650 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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)=-1794.052 E(kin)=8315.372 temperature=474.351 | | Etotal =-10109.424 grad(E)=35.295 E(BOND)=2634.377 E(ANGL)=2828.036 | | E(DIHE)=2073.230 E(IMPR)=2719.150 E(VDW )=323.161 E(ELEC)=-20736.382 | | E(HARM)=0.000 E(CDIH)=6.688 E(NOE )=15.965 E(SANI)=26.352 | ------------------------------------------------------------------------------- NBONDS: found 779688 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-2027.247 E(kin)=8644.455 temperature=493.123 | | Etotal =-10671.702 grad(E)=34.114 E(BOND)=2631.539 E(ANGL)=2438.423 | | E(DIHE)=2086.640 E(IMPR)=2642.540 E(VDW )=246.322 E(ELEC)=-20761.032 | | E(HARM)=0.000 E(CDIH)=8.126 E(NOE )=9.766 E(SANI)=25.974 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2197.876 E(kin)=8432.504 temperature=481.033 | | Etotal =-10630.380 grad(E)=34.988 E(BOND)=2583.854 E(ANGL)=2604.394 | | E(DIHE)=2072.706 E(IMPR)=2625.932 E(VDW )=239.564 E(ELEC)=-20800.346 | | E(HARM)=0.000 E(CDIH)=6.355 E(NOE )=14.474 E(SANI)=22.687 | ------------------------------------------------------------------------------- NBONDS: found 779748 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2361.648 E(kin)=8545.826 temperature=487.497 | | Etotal =-10907.475 grad(E)=34.258 E(BOND)=2552.174 E(ANGL)=2360.489 | | E(DIHE)=2063.146 E(IMPR)=2679.280 E(VDW )=251.642 E(ELEC)=-20864.059 | | E(HARM)=0.000 E(CDIH)=9.196 E(NOE )=16.302 E(SANI)=24.355 | ------------------------------------------------------------------------------- NBONDS: found 780339 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2480.284 E(kin)=8442.479 temperature=481.602 | | Etotal =-10922.762 grad(E)=34.093 E(BOND)=2479.524 E(ANGL)=2548.300 | | E(DIHE)=2066.556 E(IMPR)=2614.465 E(VDW )=213.583 E(ELEC)=-20884.171 | | E(HARM)=0.000 E(CDIH)=5.211 E(NOE )=10.472 E(SANI)=23.297 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2596.236 E(kin)=8428.442 temperature=480.801 | | Etotal =-11024.678 grad(E)=34.468 E(BOND)=2541.187 E(ANGL)=2467.037 | | E(DIHE)=2051.294 E(IMPR)=2609.238 E(VDW )=172.373 E(ELEC)=-20908.397 | | E(HARM)=0.000 E(CDIH)=5.087 E(NOE )=13.047 E(SANI)=24.455 | ------------------------------------------------------------------------------- NBONDS: found 780435 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2657.190 E(kin)=8383.684 temperature=478.248 | | Etotal =-11040.874 grad(E)=33.819 E(BOND)=2554.061 E(ANGL)=2346.117 | | E(DIHE)=2057.382 E(IMPR)=2642.580 E(VDW )=240.151 E(ELEC)=-20937.143 | | E(HARM)=0.000 E(CDIH)=8.438 E(NOE )=19.980 E(SANI)=27.560 | ------------------------------------------------------------------------------- NBONDS: found 780508 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2642.452 E(kin)=8311.338 temperature=474.121 | | Etotal =-10953.789 grad(E)=34.299 E(BOND)=2489.289 E(ANGL)=2568.871 | | E(DIHE)=2091.001 E(IMPR)=2599.455 E(VDW )=245.565 E(ELEC)=-21008.690 | | E(HARM)=0.000 E(CDIH)=7.338 E(NOE )=20.362 E(SANI)=33.020 | ------------------------------------------------------------------------------- NBONDS: found 781189 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2639.186 E(kin)=8303.595 temperature=473.679 | | Etotal =-10942.781 grad(E)=34.184 E(BOND)=2537.142 E(ANGL)=2440.722 | | E(DIHE)=2087.749 E(IMPR)=2646.040 E(VDW )=253.259 E(ELEC)=-20957.264 | | E(HARM)=0.000 E(CDIH)=4.307 E(NOE )=18.119 E(SANI)=27.143 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 0.997219 (real) CNSsolve> if ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : 0.01613 0.04629 0.00820 ang. mom. [amu A/ps] : 287452.53221-281748.57295 52244.68428 kin. ener. [Kcal/mol] : 1.73588 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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)=-1377.443 E(kin)=7874.572 temperature=449.205 | | Etotal =-9252.015 grad(E)=34.902 E(BOND)=2537.142 E(ANGL)=2804.082 | | E(DIHE)=2087.749 E(IMPR)=3969.060 E(VDW )=253.259 E(ELEC)=-20957.264 | | E(HARM)=0.000 E(CDIH)=4.307 E(NOE )=18.119 E(SANI)=31.529 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-1647.381 E(kin)=8283.031 temperature=472.506 | | Etotal =-9930.412 grad(E)=33.367 E(BOND)=2487.653 E(ANGL)=2517.626 | | E(DIHE)=2094.794 E(IMPR)=3715.950 E(VDW )=226.605 E(ELEC)=-21026.867 | | E(HARM)=0.000 E(CDIH)=6.937 E(NOE )=12.232 E(SANI)=34.657 | ------------------------------------------------------------------------------- NBONDS: found 781205 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-1849.959 E(kin)=8007.464 temperature=456.786 | | Etotal =-9857.423 grad(E)=34.266 E(BOND)=2465.563 E(ANGL)=2517.902 | | E(DIHE)=2095.690 E(IMPR)=3765.705 E(VDW )=283.146 E(ELEC)=-21034.521 | | E(HARM)=0.000 E(CDIH)=12.288 E(NOE )=6.372 E(SANI)=30.433 | ------------------------------------------------------------------------------- NBONDS: found 780978 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2020.347 E(kin)=8080.008 temperature=460.924 | | Etotal =-10100.356 grad(E)=33.534 E(BOND)=2485.227 E(ANGL)=2281.336 | | E(DIHE)=2079.481 E(IMPR)=3814.925 E(VDW )=243.005 E(ELEC)=-21048.445 | | E(HARM)=0.000 E(CDIH)=3.963 E(NOE )=7.415 E(SANI)=32.738 | ------------------------------------------------------------------------------- NBONDS: found 780917 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2060.518 E(kin)=7991.458 temperature=455.873 | | Etotal =-10051.976 grad(E)=33.388 E(BOND)=2443.711 E(ANGL)=2389.723 | | E(DIHE)=2068.754 E(IMPR)=3720.725 E(VDW )=249.409 E(ELEC)=-20978.303 | | E(HARM)=0.000 E(CDIH)=8.213 E(NOE )=12.941 E(SANI)=32.851 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2093.135 E(kin)=7855.444 temperature=448.114 | | Etotal =-9948.579 grad(E)=33.727 E(BOND)=2449.239 E(ANGL)=2431.668 | | E(DIHE)=2065.361 E(IMPR)=3813.241 E(VDW )=228.227 E(ELEC)=-20984.021 | | E(HARM)=0.000 E(CDIH)=3.862 E(NOE )=15.255 E(SANI)=28.588 | ------------------------------------------------------------------------------- NBONDS: found 780310 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2100.096 E(kin)=7908.669 temperature=451.150 | | Etotal =-10008.764 grad(E)=33.607 E(BOND)=2433.148 E(ANGL)=2437.443 | | E(DIHE)=2060.449 E(IMPR)=3765.580 E(VDW )=189.913 E(ELEC)=-20940.115 | | E(HARM)=0.000 E(CDIH)=2.093 E(NOE )=16.714 E(SANI)=26.011 | ------------------------------------------------------------------------------- NBONDS: found 779997 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2157.961 E(kin)=7960.376 temperature=454.100 | | Etotal =-10118.338 grad(E)=33.234 E(BOND)=2471.121 E(ANGL)=2424.057 | | E(DIHE)=2057.314 E(IMPR)=3753.198 E(VDW )=178.952 E(ELEC)=-21051.133 | | E(HARM)=0.000 E(CDIH)=9.430 E(NOE )=14.986 E(SANI)=23.738 | ------------------------------------------------------------------------------- NBONDS: found 779959 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2227.518 E(kin)=7883.895 temperature=449.737 | | Etotal =-10111.413 grad(E)=33.940 E(BOND)=2487.208 E(ANGL)=2379.841 | | E(DIHE)=2039.182 E(IMPR)=3780.885 E(VDW )=136.983 E(ELEC)=-20985.200 | | E(HARM)=0.000 E(CDIH)=10.903 E(NOE )=14.120 E(SANI)=24.665 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 0.999416 (real) CNSsolve> if ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : -0.04298 -0.00830 -0.04891 ang. mom. [amu A/ps] :-639465.85587 -18944.43463 61580.74845 kin. ener. [Kcal/mol] : 3.02741 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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)=-373.062 E(kin)=7483.948 temperature=426.922 | | Etotal =-7857.010 grad(E)=34.753 E(BOND)=2487.208 E(ANGL)=2739.816 | | E(DIHE)=2039.182 E(IMPR)=5671.327 E(VDW )=136.983 E(ELEC)=-20985.200 | | E(HARM)=0.000 E(CDIH)=10.903 E(NOE )=14.120 E(SANI)=28.650 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-667.634 E(kin)=7785.135 temperature=444.103 | | Etotal =-8452.769 grad(E)=32.775 E(BOND)=2434.720 E(ANGL)=2661.330 | | E(DIHE)=2049.719 E(IMPR)=5259.615 E(VDW )=158.459 E(ELEC)=-21073.088 | | E(HARM)=0.000 E(CDIH)=9.165 E(NOE )=16.840 E(SANI)=30.470 | ------------------------------------------------------------------------------- NBONDS: found 780018 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-849.613 E(kin)=7610.047 temperature=434.115 | | Etotal =-8459.660 grad(E)=33.325 E(BOND)=2368.177 E(ANGL)=2568.611 | | E(DIHE)=2053.999 E(IMPR)=5426.032 E(VDW )=157.797 E(ELEC)=-21090.555 | | E(HARM)=0.000 E(CDIH)=6.589 E(NOE )=21.195 E(SANI)=28.495 | ------------------------------------------------------------------------------- NBONDS: found 780483 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1003.660 E(kin)=7590.633 temperature=433.008 | | Etotal =-8594.292 grad(E)=33.172 E(BOND)=2417.109 E(ANGL)=2498.130 | | E(DIHE)=2047.213 E(IMPR)=5388.539 E(VDW )=193.018 E(ELEC)=-21186.149 | | E(HARM)=0.000 E(CDIH)=5.708 E(NOE )=14.137 E(SANI)=28.003 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1104.699 E(kin)=7553.704 temperature=430.901 | | Etotal =-8658.403 grad(E)=32.750 E(BOND)=2404.329 E(ANGL)=2494.000 | | E(DIHE)=2058.499 E(IMPR)=5253.691 E(VDW )=265.937 E(ELEC)=-21190.114 | | E(HARM)=0.000 E(CDIH)=13.345 E(NOE )=13.172 E(SANI)=28.738 | ------------------------------------------------------------------------------- NBONDS: found 780786 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-1147.303 E(kin)=7493.415 temperature=427.462 | | Etotal =-8640.719 grad(E)=33.202 E(BOND)=2303.719 E(ANGL)=2393.051 | | E(DIHE)=2047.547 E(IMPR)=5496.262 E(VDW )=238.915 E(ELEC)=-21168.418 | | E(HARM)=0.000 E(CDIH)=9.983 E(NOE )=8.982 E(SANI)=29.239 | ------------------------------------------------------------------------------- NBONDS: found 781153 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-1180.264 E(kin)=7419.438 temperature=423.242 | | Etotal =-8599.702 grad(E)=33.116 E(BOND)=2506.473 E(ANGL)=2663.092 | | E(DIHE)=2067.037 E(IMPR)=5178.097 E(VDW )=210.219 E(ELEC)=-21266.554 | | E(HARM)=0.000 E(CDIH)=10.130 E(NOE )=4.132 E(SANI)=27.672 | ------------------------------------------------------------------------------- NBONDS: found 781386 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-1201.241 E(kin)=7461.443 temperature=425.638 | | Etotal =-8662.683 grad(E)=32.645 E(BOND)=2412.342 E(ANGL)=2440.050 | | E(DIHE)=2051.273 E(IMPR)=5476.715 E(VDW )=268.227 E(ELEC)=-21352.532 | | E(HARM)=0.000 E(CDIH)=5.614 E(NOE )=7.637 E(SANI)=27.992 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-1221.212 E(kin)=7414.241 temperature=422.946 | | Etotal =-8635.452 grad(E)=33.442 E(BOND)=2452.668 E(ANGL)=2623.592 | | E(DIHE)=2049.456 E(IMPR)=5299.713 E(VDW )=385.008 E(ELEC)=-21493.312 | | E(HARM)=0.000 E(CDIH)=5.666 E(NOE )=12.861 E(SANI)=28.895 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 0.995166 (real) CNSsolve> if ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : -0.00500 -0.04219 -0.01222 ang. mom. [amu A/ps] : 202223.08613-625516.05970 326509.58933 kin. ener. [Kcal/mol] : 1.37352 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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)=1427.934 E(kin)=6999.467 temperature=399.285 | | Etotal =-5571.533 grad(E)=34.530 E(BOND)=2452.668 E(ANGL)=3032.975 | | E(DIHE)=2049.456 E(IMPR)=7949.581 E(VDW )=385.008 E(ELEC)=-21493.312 | | E(HARM)=0.000 E(CDIH)=5.666 E(NOE )=12.861 E(SANI)=33.564 | ------------------------------------------------------------------------------- NBONDS: found 781828 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=1123.649 E(kin)=7260.115 temperature=414.154 | | Etotal =-6136.466 grad(E)=32.631 E(BOND)=2353.901 E(ANGL)=3001.686 | | E(DIHE)=2066.745 E(IMPR)=7477.373 E(VDW )=314.240 E(ELEC)=-21393.386 | | E(HARM)=0.000 E(CDIH)=5.972 E(NOE )=5.823 E(SANI)=31.178 | ------------------------------------------------------------------------------- NBONDS: found 781953 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=946.187 E(kin)=7074.988 temperature=403.593 | | Etotal =-6128.802 grad(E)=33.328 E(BOND)=2456.395 E(ANGL)=2696.014 | | E(DIHE)=2052.753 E(IMPR)=7698.693 E(VDW )=296.018 E(ELEC)=-21384.200 | | E(HARM)=0.000 E(CDIH)=13.959 E(NOE )=9.353 E(SANI)=32.214 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=811.367 E(kin)=7073.640 temperature=403.516 | | Etotal =-6262.273 grad(E)=32.751 E(BOND)=2254.516 E(ANGL)=2882.888 | | E(DIHE)=2048.984 E(IMPR)=7551.032 E(VDW )=322.791 E(ELEC)=-21364.033 | | E(HARM)=0.000 E(CDIH)=4.033 E(NOE )=9.471 E(SANI)=28.046 | ------------------------------------------------------------------------------- NBONDS: found 782042 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=678.639 E(kin)=7214.773 temperature=411.567 | | Etotal =-6536.133 grad(E)=32.546 E(BOND)=2290.069 E(ANGL)=2634.650 | | E(DIHE)=2042.550 E(IMPR)=7625.197 E(VDW )=302.952 E(ELEC)=-21490.348 | | E(HARM)=0.000 E(CDIH)=11.292 E(NOE )=17.448 E(SANI)=30.058 | ------------------------------------------------------------------------------- NBONDS: found 782007 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=572.222 E(kin)=7149.990 temperature=407.872 | | Etotal =-6577.768 grad(E)=32.279 E(BOND)=2273.410 E(ANGL)=2721.717 | | E(DIHE)=2036.555 E(IMPR)=7596.957 E(VDW )=308.771 E(ELEC)=-21564.259 | | E(HARM)=0.000 E(CDIH)=8.023 E(NOE )=13.026 E(SANI)=28.033 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=489.380 E(kin)=7052.823 temperature=402.329 | | Etotal =-6563.443 grad(E)=32.468 E(BOND)=2269.868 E(ANGL)=2808.158 | | E(DIHE)=2031.345 E(IMPR)=7522.977 E(VDW )=297.352 E(ELEC)=-21549.358 | | E(HARM)=0.000 E(CDIH)=10.675 E(NOE )=14.887 E(SANI)=30.653 | ------------------------------------------------------------------------------- NBONDS: found 782094 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=453.031 E(kin)=7042.241 temperature=401.725 | | Etotal =-6589.210 grad(E)=32.356 E(BOND)=2296.856 E(ANGL)=2592.221 | | E(DIHE)=2033.058 E(IMPR)=7698.724 E(VDW )=279.320 E(ELEC)=-21536.168 | | E(HARM)=0.000 E(CDIH)=7.170 E(NOE )=11.131 E(SANI)=28.479 | ------------------------------------------------------------------------------- NBONDS: found 782467 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=456.293 E(kin)=7058.906 temperature=402.676 | | Etotal =-6602.613 grad(E)=32.127 E(BOND)=2196.783 E(ANGL)=2854.566 | | E(DIHE)=2030.097 E(IMPR)=7493.792 E(VDW )=237.844 E(ELEC)=-21470.080 | | E(HARM)=0.000 E(CDIH)=11.089 E(NOE )=13.338 E(SANI)=29.956 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 1.00669 (real) CNSsolve> if ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : 0.03120 -0.00358 -0.00825 ang. mom. [amu A/ps] :-236611.17955 -56438.02961 152336.43685 kin. ener. [Kcal/mol] : 0.74094 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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)=4121.817 E(kin)=6503.397 temperature=370.987 | | Etotal =-2381.581 grad(E)=33.358 E(BOND)=2196.783 E(ANGL)=3323.883 | | E(DIHE)=2030.097 E(IMPR)=11240.668 E(VDW )=237.844 E(ELEC)=-21470.080 | | E(HARM)=0.000 E(CDIH)=11.089 E(NOE )=13.338 E(SANI)=34.796 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=3895.020 E(kin)=6804.100 temperature=388.140 | | Etotal =-2909.080 grad(E)=32.534 E(BOND)=2295.142 E(ANGL)=3419.897 | | E(DIHE)=2048.895 E(IMPR)=10533.431 E(VDW )=233.451 E(ELEC)=-21501.509 | | E(HARM)=0.000 E(CDIH)=12.097 E(NOE )=18.825 E(SANI)=30.691 | ------------------------------------------------------------------------------- NBONDS: found 782744 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=3722.966 E(kin)=6742.128 temperature=384.605 | | Etotal =-3019.163 grad(E)=32.071 E(BOND)=2210.601 E(ANGL)=2937.677 | | E(DIHE)=2050.988 E(IMPR)=10990.167 E(VDW )=266.307 E(ELEC)=-21528.711 | | E(HARM)=0.000 E(CDIH)=5.960 E(NOE )=13.318 E(SANI)=34.531 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=3613.800 E(kin)=6610.404 temperature=377.091 | | Etotal =-2996.604 grad(E)=31.768 E(BOND)=2168.979 E(ANGL)=3448.669 | | E(DIHE)=2035.877 E(IMPR)=10527.126 E(VDW )=320.287 E(ELEC)=-21557.824 | | E(HARM)=0.000 E(CDIH)=6.577 E(NOE )=17.614 E(SANI)=36.090 | ------------------------------------------------------------------------------- NBONDS: found 782792 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=3573.336 E(kin)=6648.609 temperature=379.270 | | Etotal =-3075.273 grad(E)=31.958 E(BOND)=2227.216 E(ANGL)=2907.949 | | E(DIHE)=2036.001 E(IMPR)=10959.443 E(VDW )=293.513 E(ELEC)=-21557.584 | | E(HARM)=0.000 E(CDIH)=5.953 E(NOE )=16.843 E(SANI)=35.393 | ------------------------------------------------------------------------------- NBONDS: found 783164 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=3491.436 E(kin)=6659.172 temperature=379.873 | | Etotal =-3167.736 grad(E)=31.720 E(BOND)=2208.373 E(ANGL)=3364.105 | | E(DIHE)=2024.416 E(IMPR)=10534.470 E(VDW )=259.635 E(ELEC)=-21608.351 | | E(HARM)=0.000 E(CDIH)=5.738 E(NOE )=10.048 E(SANI)=33.831 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=3383.795 E(kin)=6556.233 temperature=374.001 | | Etotal =-3172.437 grad(E)=32.444 E(BOND)=2279.096 E(ANGL)=2999.313 | | E(DIHE)=2044.559 E(IMPR)=10920.415 E(VDW )=279.495 E(ELEC)=-21736.208 | | E(HARM)=0.000 E(CDIH)=2.609 E(NOE )=8.500 E(SANI)=29.785 | ------------------------------------------------------------------------------- NBONDS: found 783480 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=3323.252 E(kin)=6642.019 temperature=378.894 | | Etotal =-3318.767 grad(E)=31.560 E(BOND)=2160.354 E(ANGL)=3380.622 | | E(DIHE)=2031.671 E(IMPR)=10540.172 E(VDW )=303.152 E(ELEC)=-21778.301 | | E(HARM)=0.000 E(CDIH)=2.611 E(NOE )=8.757 E(SANI)=32.194 | ------------------------------------------------------------------------------- NBONDS: found 783663 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=3317.021 E(kin)=6489.641 temperature=370.202 | | Etotal =-3172.619 grad(E)=32.058 E(BOND)=2292.691 E(ANGL)=2965.621 | | E(DIHE)=2031.739 E(IMPR)=10982.208 E(VDW )=361.617 E(ELEC)=-21848.848 | | E(HARM)=0.000 E(CDIH)=4.266 E(NOE )=10.117 E(SANI)=27.970 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 0.987205 (real) CNSsolve> if ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : -0.00131 -0.04061 0.02371 ang. mom. [amu A/ps] : -89956.79338-427048.29896-103856.48480 kin. ener. [Kcal/mol] : 1.55548 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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)=9003.169 E(kin)=6180.202 temperature=352.550 | | Etotal =2822.967 grad(E)=33.888 E(BOND)=2292.691 E(ANGL)=3465.574 | | E(DIHE)=2031.739 E(IMPR)=16473.322 E(VDW )=361.617 E(ELEC)=-21848.848 | | E(HARM)=0.000 E(CDIH)=4.266 E(NOE )=10.117 E(SANI)=32.490 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=8630.081 E(kin)=6453.355 temperature=368.132 | | Etotal =2176.726 grad(E)=31.498 E(BOND)=2204.907 E(ANGL)=5063.030 | | E(DIHE)=2056.083 E(IMPR)=14205.882 E(VDW )=315.747 E(ELEC)=-21716.732 | | E(HARM)=0.000 E(CDIH)=1.910 E(NOE )=9.931 E(SANI)=35.967 | ------------------------------------------------------------------------------- NBONDS: found 783192 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=8405.308 E(kin)=6303.377 temperature=359.576 | | Etotal =2101.931 grad(E)=32.136 E(BOND)=2270.050 E(ANGL)=3234.255 | | E(DIHE)=2044.302 E(IMPR)=15966.501 E(VDW )=231.251 E(ELEC)=-21693.789 | | E(HARM)=0.000 E(CDIH)=6.300 E(NOE )=9.910 E(SANI)=33.150 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=8230.773 E(kin)=6273.762 temperature=357.887 | | Etotal =1957.010 grad(E)=31.498 E(BOND)=2097.039 E(ANGL)=4696.915 | | E(DIHE)=2036.746 E(IMPR)=14498.800 E(VDW )=235.665 E(ELEC)=-21664.962 | | E(HARM)=0.000 E(CDIH)=6.764 E(NOE )=11.873 E(SANI)=38.170 | ------------------------------------------------------------------------------- NBONDS: found 783132 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=8111.638 E(kin)=6300.269 temperature=359.399 | | Etotal =1811.369 grad(E)=31.174 E(BOND)=2116.669 E(ANGL)=3469.611 | | E(DIHE)=2052.456 E(IMPR)=15620.825 E(VDW )=232.716 E(ELEC)=-21737.530 | | E(HARM)=0.000 E(CDIH)=12.831 E(NOE )=10.379 E(SANI)=33.412 | ------------------------------------------------------------------------------- NBONDS: found 782588 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=8025.681 E(kin)=6232.702 temperature=355.545 | | Etotal =1792.979 grad(E)=31.547 E(BOND)=2229.929 E(ANGL)=4356.341 | | E(DIHE)=2049.010 E(IMPR)=14682.408 E(VDW )=281.389 E(ELEC)=-21860.845 | | E(HARM)=0.000 E(CDIH)=7.947 E(NOE )=14.051 E(SANI)=32.749 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=7911.785 E(kin)=6323.335 temperature=360.715 | | Etotal =1588.450 grad(E)=30.984 E(BOND)=2149.600 E(ANGL)=3575.678 | | E(DIHE)=2044.590 E(IMPR)=15404.099 E(VDW )=339.775 E(ELEC)=-21980.657 | | E(HARM)=0.000 E(CDIH)=7.120 E(NOE )=18.106 E(SANI)=30.140 | ------------------------------------------------------------------------------- NBONDS: found 782315 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=7806.352 E(kin)=6226.182 temperature=355.173 | | Etotal =1580.170 grad(E)=30.789 E(BOND)=2185.436 E(ANGL)=4064.678 | | E(DIHE)=2046.079 E(IMPR)=14992.430 E(VDW )=368.880 E(ELEC)=-22128.437 | | E(HARM)=0.000 E(CDIH)=3.446 E(NOE )=17.119 E(SANI)=30.539 | ------------------------------------------------------------------------------- NBONDS: found 782193 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=7727.318 E(kin)=6262.377 temperature=357.238 | | Etotal =1464.940 grad(E)=30.939 E(BOND)=2125.573 E(ANGL)=3916.322 | | E(DIHE)=2034.640 E(IMPR)=15112.503 E(VDW )=401.571 E(ELEC)=-22168.601 | | E(HARM)=0.000 E(CDIH)=3.945 E(NOE )=11.425 E(SANI)=27.561 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 1.02068 (real) CNSsolve> if ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : 0.01299 -0.01435 -0.00226 ang. mom. [amu A/ps] : -38981.66319 198224.15807 271352.19060 kin. ener. [Kcal/mol] : 0.26680 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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)=15237.324 E(kin)=5556.067 temperature=316.946 | | Etotal =9681.258 grad(E)=33.008 E(BOND)=2125.573 E(ANGL)=4615.732 | | E(DIHE)=2034.640 E(IMPR)=22624.957 E(VDW )=401.571 E(ELEC)=-22168.601 | | E(HARM)=0.000 E(CDIH)=3.945 E(NOE )=11.425 E(SANI)=32.015 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=15034.979 E(kin)=5882.810 temperature=335.585 | | Etotal =9152.169 grad(E)=31.327 E(BOND)=2262.188 E(ANGL)=6493.199 | | E(DIHE)=2061.177 E(IMPR)=20118.215 E(VDW )=338.359 E(ELEC)=-22172.287 | | E(HARM)=0.000 E(CDIH)=6.565 E(NOE )=11.746 E(SANI)=33.007 | ------------------------------------------------------------------------------- NBONDS: found 782030 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=14833.941 E(kin)=5801.577 temperature=330.951 | | Etotal =9032.363 grad(E)=31.729 E(BOND)=2326.399 E(ANGL)=4742.576 | | E(DIHE)=2054.821 E(IMPR)=21719.432 E(VDW )=264.188 E(ELEC)=-22132.899 | | E(HARM)=0.000 E(CDIH)=7.736 E(NOE )=15.793 E(SANI)=34.318 | ------------------------------------------------------------------------------- NBONDS: found 782102 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=14707.677 E(kin)=5863.811 temperature=334.501 | | Etotal =8843.867 grad(E)=30.793 E(BOND)=2224.753 E(ANGL)=5503.245 | | E(DIHE)=2055.729 E(IMPR)=20918.494 E(VDW )=281.843 E(ELEC)=-22200.270 | | E(HARM)=0.000 E(CDIH)=6.245 E(NOE )=18.477 E(SANI)=35.351 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=14641.132 E(kin)=5835.066 temperature=332.862 | | Etotal =8806.066 grad(E)=30.651 E(BOND)=2118.685 E(ANGL)=5432.767 | | E(DIHE)=2060.815 E(IMPR)=20967.325 E(VDW )=348.030 E(ELEC)=-22186.540 | | E(HARM)=0.000 E(CDIH)=11.844 E(NOE )=12.173 E(SANI)=40.967 | ------------------------------------------------------------------------------- NBONDS: found 782341 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=14613.318 E(kin)=5781.978 temperature=329.833 | | Etotal =8831.341 grad(E)=30.580 E(BOND)=2183.957 E(ANGL)=4980.481 | | E(DIHE)=2052.740 E(IMPR)=21440.163 E(VDW )=397.651 E(ELEC)=-22278.267 | | E(HARM)=0.000 E(CDIH)=9.921 E(NOE )=8.965 E(SANI)=35.730 | ------------------------------------------------------------------------------- NBONDS: found 782659 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=14548.036 E(kin)=5729.827 temperature=326.858 | | Etotal =8818.208 grad(E)=30.885 E(BOND)=2237.748 E(ANGL)=5886.200 | | E(DIHE)=2052.283 E(IMPR)=20532.568 E(VDW )=387.945 E(ELEC)=-22324.819 | | E(HARM)=0.000 E(CDIH)=3.242 E(NOE )=8.541 E(SANI)=34.499 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=14527.566 E(kin)=5759.282 temperature=328.538 | | Etotal =8768.284 grad(E)=30.991 E(BOND)=2167.751 E(ANGL)=4726.299 | | E(DIHE)=2045.720 E(IMPR)=21802.375 E(VDW )=416.108 E(ELEC)=-22438.786 | | E(HARM)=0.000 E(CDIH)=3.828 E(NOE )=9.758 E(SANI)=35.230 | ------------------------------------------------------------------------------- NBONDS: found 783243 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=14479.540 E(kin)=5696.255 temperature=324.943 | | Etotal =8783.284 grad(E)=31.068 E(BOND)=2242.491 E(ANGL)=5981.231 | | E(DIHE)=2038.590 E(IMPR)=20563.713 E(VDW )=458.445 E(ELEC)=-22545.796 | | E(HARM)=0.000 E(CDIH)=5.383 E(NOE )=8.729 E(SANI)=30.498 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 0.999825 (real) CNSsolve> if ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : -0.01205 -0.01618 -0.01453 ang. mom. [amu A/ps] : 233232.83110 -64674.05671 97856.58904 kin. ener. [Kcal/mol] : 0.43436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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)=25393.764 E(kin)=5263.018 temperature=300.229 | | Etotal =20130.745 grad(E)=33.532 E(BOND)=2242.491 E(ANGL)=7095.136 | | E(DIHE)=2038.590 E(IMPR)=30792.341 E(VDW )=458.445 E(ELEC)=-22545.796 | | E(HARM)=0.000 E(CDIH)=5.383 E(NOE )=8.729 E(SANI)=35.426 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=25044.850 E(kin)=5619.189 temperature=320.547 | | Etotal =19425.661 grad(E)=31.057 E(BOND)=2426.762 E(ANGL)=8720.111 | | E(DIHE)=2039.505 E(IMPR)=28298.832 E(VDW )=431.578 E(ELEC)=-22541.229 | | E(HARM)=0.000 E(CDIH)=1.803 E(NOE )=10.725 E(SANI)=37.574 | ------------------------------------------------------------------------------- NBONDS: found 783493 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=24791.970 E(kin)=5424.331 temperature=309.431 | | Etotal =19367.639 grad(E)=31.059 E(BOND)=2466.093 E(ANGL)=8066.440 | | E(DIHE)=2045.861 E(IMPR)=28866.718 E(VDW )=413.710 E(ELEC)=-22548.191 | | E(HARM)=0.000 E(CDIH)=7.574 E(NOE )=9.622 E(SANI)=39.811 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=24659.398 E(kin)=5362.924 temperature=305.928 | | Etotal =19296.474 grad(E)=30.726 E(BOND)=2275.903 E(ANGL)=7201.532 | | E(DIHE)=2063.594 E(IMPR)=29813.293 E(VDW )=439.694 E(ELEC)=-22553.248 | | E(HARM)=0.000 E(CDIH)=6.373 E(NOE )=8.649 E(SANI)=40.686 | ------------------------------------------------------------------------------- NBONDS: found 784127 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=24565.980 E(kin)=5343.482 temperature=304.819 | | Etotal =19222.498 grad(E)=30.358 E(BOND)=2270.838 E(ANGL)=8519.647 | | E(DIHE)=2072.089 E(IMPR)=28470.005 E(VDW )=418.994 E(ELEC)=-22585.652 | | E(HARM)=0.000 E(CDIH)=6.968 E(NOE )=11.658 E(SANI)=37.950 | ------------------------------------------------------------------------------- NBONDS: found 784611 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=24461.946 E(kin)=5387.773 temperature=307.346 | | Etotal =19074.173 grad(E)=30.433 E(BOND)=2374.666 E(ANGL)=7500.176 | | E(DIHE)=2072.167 E(IMPR)=29311.589 E(VDW )=431.943 E(ELEC)=-22676.140 | | E(HARM)=0.000 E(CDIH)=5.257 E(NOE )=14.346 E(SANI)=40.168 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=24407.164 E(kin)=5329.698 temperature=304.033 | | Etotal =19077.466 grad(E)=30.293 E(BOND)=2424.954 E(ANGL)=7748.610 | | E(DIHE)=2070.849 E(IMPR)=29106.237 E(VDW )=434.020 E(ELEC)=-22760.549 | | E(HARM)=0.000 E(CDIH)=5.301 E(NOE )=11.461 E(SANI)=36.584 | ------------------------------------------------------------------------------- NBONDS: found 785370 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=24369.070 E(kin)=5341.673 temperature=304.716 | | Etotal =19027.397 grad(E)=29.795 E(BOND)=2114.283 E(ANGL)=8464.783 | | E(DIHE)=2062.105 E(IMPR)=28707.687 E(VDW )=403.622 E(ELEC)=-22779.365 | | E(HARM)=0.000 E(CDIH)=3.705 E(NOE )=16.325 E(SANI)=34.254 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=24331.429 E(kin)=5310.594 temperature=302.943 | | Etotal =19020.835 grad(E)=29.990 E(BOND)=2270.346 E(ANGL)=7283.501 | | E(DIHE)=2054.705 E(IMPR)=29702.400 E(VDW )=484.459 E(ELEC)=-22826.965 | | E(HARM)=0.000 E(CDIH)=1.639 E(NOE )=11.616 E(SANI)=39.135 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 1.00981 (real) CNSsolve> if ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : 0.01408 0.00889 0.00240 ang. mom. [amu A/ps] :-176045.89921 -54415.36978 131269.27082 kin. ener. [Kcal/mol] : 0.19900 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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)=40002.345 E(kin)=4796.317 temperature=273.606 | | Etotal =35206.028 grad(E)=34.692 E(BOND)=2270.346 E(ANGL)=8668.935 | | E(DIHE)=2054.705 E(IMPR)=44495.836 E(VDW )=484.459 E(ELEC)=-22826.965 | | E(HARM)=0.000 E(CDIH)=1.639 E(NOE )=11.616 E(SANI)=45.458 | ------------------------------------------------------------------------------- NBONDS: found 785989 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=39536.321 E(kin)=5339.837 temperature=304.611 | | Etotal =34196.485 grad(E)=31.281 E(BOND)=2570.959 E(ANGL)=14520.299 | | E(DIHE)=2068.953 E(IMPR)=37371.562 E(VDW )=462.080 E(ELEC)=-22854.497 | | E(HARM)=0.000 E(CDIH)=3.799 E(NOE )=11.901 E(SANI)=41.429 | ------------------------------------------------------------------------------- NBONDS: found 786551 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=39170.984 E(kin)=5238.972 temperature=298.857 | | Etotal =33932.012 grad(E)=31.476 E(BOND)=2465.001 E(ANGL)=15730.288 | | E(DIHE)=2077.217 E(IMPR)=35998.812 E(VDW )=506.822 E(ELEC)=-22904.091 | | E(HARM)=0.000 E(CDIH)=3.479 E(NOE )=14.283 E(SANI)=40.202 | ------------------------------------------------------------------------------- NBONDS: found 786792 intra-atom interactions NBONDS: found 786892 intra-atom interactions NBONDS: found 786905 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=37207.007 E(kin)=8319.357 temperature=474.578 | | Etotal =28887.650 grad(E)=40.508 E(BOND)=3419.941 E(ANGL)=14708.362 | | E(DIHE)=2101.554 E(IMPR)=30819.182 E(VDW )=760.360 E(ELEC)=-22997.852 | | E(HARM)=0.000 E(CDIH)=7.171 E(NOE )=22.945 E(SANI)=45.989 | ------------------------------------------------------------------------------- NBONDS: found 786900 intra-atom interactions NBONDS: found 786892 intra-atom interactions NBONDS: found 787001 intra-atom interactions NBONDS: found 786982 intra-atom interactions NBONDS: found 786957 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=31408.826 E(kin)=11369.895 temperature=648.596 | | Etotal =20038.931 grad(E)=52.951 E(BOND)=4509.493 E(ANGL)=15939.943 | | E(DIHE)=2125.848 E(IMPR)=19629.646 E(VDW )=927.727 E(ELEC)=-23166.397 | | E(HARM)=0.000 E(CDIH)=6.423 E(NOE )=19.522 E(SANI)=46.726 | ------------------------------------------------------------------------------- NBONDS: found 787145 intra-atom interactions NBONDS: found 787347 intra-atom interactions NBONDS: found 787449 intra-atom interactions NBONDS: found 787407 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=23183.715 E(kin)=13445.445 temperature=766.996 | | Etotal =9738.270 grad(E)=56.547 E(BOND)=4672.974 E(ANGL)=13263.633 | | E(DIHE)=2159.661 E(IMPR)=12282.500 E(VDW )=738.082 E(ELEC)=-23457.934 | | E(HARM)=0.000 E(CDIH)=10.689 E(NOE )=21.567 E(SANI)=47.099 | ------------------------------------------------------------------------------- NBONDS: found 787491 intra-atom interactions NBONDS: found 787583 intra-atom interactions NBONDS: found 787695 intra-atom interactions NBONDS: found 787668 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=14434.751 E(kin)=12879.406 temperature=734.706 | | Etotal =1555.345 grad(E)=60.438 E(BOND)=5519.271 E(ANGL)=9765.719 | | E(DIHE)=2155.545 E(IMPR)=7103.023 E(VDW )=638.343 E(ELEC)=-23713.466 | | E(HARM)=0.000 E(CDIH)=18.016 E(NOE )=24.244 E(SANI)=44.650 | ------------------------------------------------------------------------------- NBONDS: found 787767 intra-atom interactions NBONDS: found 787987 intra-atom interactions NBONDS: found 788114 intra-atom interactions NBONDS: found 788102 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=7222.251 E(kin)=10942.304 temperature=624.204 | | Etotal =-3720.053 grad(E)=54.059 E(BOND)=3836.184 E(ANGL)=8073.401 | | E(DIHE)=2151.287 E(IMPR)=5426.156 E(VDW )=711.146 E(ELEC)=-23987.386 | | E(HARM)=0.000 E(CDIH)=3.468 E(NOE )=22.442 E(SANI)=43.250 | ------------------------------------------------------------------------------- NBONDS: found 788238 intra-atom interactions NBONDS: found 788115 intra-atom interactions NBONDS: found 788226 intra-atom interactions NBONDS: found 788379 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=2059.242 E(kin)=9001.922 temperature=513.515 | | Etotal =-6942.680 grad(E)=51.273 E(BOND)=3539.261 E(ANGL)=6343.130 | | E(DIHE)=2145.251 E(IMPR)=4630.735 E(VDW )=523.841 E(ELEC)=-24186.787 | | E(HARM)=0.000 E(CDIH)=4.032 E(NOE )=11.868 E(SANI)=45.989 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 1.86733 (real) CNSsolve> if ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : -0.00779 -0.01775 -0.00939 ang. mom. [amu A/ps] : 165932.38925 10066.60571 95439.33175 kin. ener. [Kcal/mol] : 0.32609 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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)=1060.871 E(kin)=4493.253 temperature=256.318 | | Etotal =-3432.383 grad(E)=57.493 E(BOND)=3539.261 E(ANGL)=7591.064 | | E(DIHE)=2145.251 E(IMPR)=6885.666 E(VDW )=523.841 E(ELEC)=-24186.787 | | E(HARM)=0.000 E(CDIH)=4.032 E(NOE )=11.868 E(SANI)=53.420 | ------------------------------------------------------------------------------- NBONDS: found 788402 intra-atom interactions NBONDS: found 788478 intra-atom interactions NBONDS: found 788542 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-2210.488 E(kin)=7411.783 temperature=422.806 | | Etotal =-9622.270 grad(E)=48.511 E(BOND)=3096.687 E(ANGL)=5413.514 | | E(DIHE)=2140.188 E(IMPR)=2970.197 E(VDW )=742.940 E(ELEC)=-24052.869 | | E(HARM)=0.000 E(CDIH)=1.461 E(NOE )=14.476 E(SANI)=51.136 | ------------------------------------------------------------------------------- NBONDS: found 788467 intra-atom interactions NBONDS: found 788540 intra-atom interactions NBONDS: found 788554 intra-atom interactions NBONDS: found 788554 intra-atom interactions NBONDS: found 788554 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-5287.604 E(kin)=6800.351 temperature=387.926 | | Etotal =-12087.954 grad(E)=46.550 E(BOND)=2539.602 E(ANGL)=4749.458 | | E(DIHE)=2130.095 E(IMPR)=1551.747 E(VDW )=783.855 E(ELEC)=-23909.638 | | E(HARM)=0.000 E(CDIH)=3.373 E(NOE )=13.615 E(SANI)=49.939 | ------------------------------------------------------------------------------- NBONDS: found 788580 intra-atom interactions NBONDS: found 788571 intra-atom interactions NBONDS: found 788601 intra-atom interactions NBONDS: found 788668 intra-atom interactions NBONDS: found 788715 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-7538.705 E(kin)=5940.548 temperature=338.879 | | Etotal =-13479.253 grad(E)=45.332 E(BOND)=2684.417 E(ANGL)=4266.277 | | E(DIHE)=2132.898 E(IMPR)=613.517 E(VDW )=805.723 E(ELEC)=-24050.860 | | E(HARM)=0.000 E(CDIH)=3.744 E(NOE )=18.340 E(SANI)=46.690 | ------------------------------------------------------------------------------- NBONDS: found 788704 intra-atom interactions NBONDS: found 788762 intra-atom interactions NBONDS: found 788805 intra-atom interactions NBONDS: found 788822 intra-atom interactions NBONDS: found 788895 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-9491.884 E(kin)=6303.388 temperature=359.577 | | Etotal =-15795.271 grad(E)=41.156 E(BOND)=2110.397 E(ANGL)=2951.892 | | E(DIHE)=2120.227 E(IMPR)=488.367 E(VDW )=587.927 E(ELEC)=-24112.838 | | E(HARM)=0.000 E(CDIH)=4.370 E(NOE )=13.521 E(SANI)=40.867 | ------------------------------------------------------------------------------- NBONDS: found 788908 intra-atom interactions NBONDS: found 788921 intra-atom interactions NBONDS: found 789067 intra-atom interactions NBONDS: found 789051 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-10728.306 E(kin)=5412.996 temperature=308.785 | | Etotal =-16141.301 grad(E)=39.779 E(BOND)=2284.337 E(ANGL)=2753.873 | | E(DIHE)=2098.435 E(IMPR)=405.954 E(VDW )=607.821 E(ELEC)=-24349.428 | | E(HARM)=0.000 E(CDIH)=4.910 E(NOE )=7.666 E(SANI)=45.130 | ------------------------------------------------------------------------------- NBONDS: found 789131 intra-atom interactions NBONDS: found 789251 intra-atom interactions NBONDS: found 789348 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-11593.447 E(kin)=5312.179 temperature=303.034 | | Etotal =-16905.626 grad(E)=38.603 E(BOND)=2087.994 E(ANGL)=2325.155 | | E(DIHE)=2078.899 E(IMPR)=384.024 E(VDW )=651.758 E(ELEC)=-24492.651 | | E(HARM)=0.000 E(CDIH)=3.442 E(NOE )=8.105 E(SANI)=47.648 | ------------------------------------------------------------------------------- NBONDS: found 789457 intra-atom interactions NBONDS: found 789594 intra-atom interactions NBONDS: found 789876 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-12183.610 E(kin)=5116.064 temperature=291.846 | | Etotal =-17299.673 grad(E)=37.420 E(BOND)=1950.927 E(ANGL)=2271.676 | | E(DIHE)=2059.130 E(IMPR)=370.611 E(VDW )=724.787 E(ELEC)=-24738.877 | | E(HARM)=0.000 E(CDIH)=3.116 E(NOE )=13.243 E(SANI)=45.714 | ------------------------------------------------------------------------------- NBONDS: found 790176 intra-atom interactions NBONDS: found 790307 intra-atom interactions NBONDS: found 790499 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-12597.092 E(kin)=4556.325 temperature=259.916 | | Etotal =-17153.417 grad(E)=37.464 E(BOND)=1998.893 E(ANGL)=2378.186 | | E(DIHE)=2048.809 E(IMPR)=454.721 E(VDW )=793.538 E(ELEC)=-24891.550 | | E(HARM)=0.000 E(CDIH)=2.811 E(NOE )=18.802 E(SANI)=42.373 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 1.03966 (real) CNSsolve> if ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : 0.00973 0.01655 -0.05247 ang. mom. [amu A/ps] : 61390.02549 453898.59321 54276.45014 kin. ener. [Kcal/mol] : 2.19377 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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)=-12677.499 E(kin)=3958.566 temperature=225.817 | | Etotal =-16636.065 grad(E)=41.504 E(BOND)=1998.893 E(ANGL)=2835.468 | | E(DIHE)=2048.809 E(IMPR)=507.944 E(VDW )=793.538 E(ELEC)=-24891.550 | | E(HARM)=0.000 E(CDIH)=2.811 E(NOE )=18.802 E(SANI)=49.219 | ------------------------------------------------------------------------------- NBONDS: found 790485 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-13468.895 E(kin)=4426.699 temperature=252.521 | | Etotal =-17895.594 grad(E)=34.846 E(BOND)=1736.166 E(ANGL)=1759.806 | | E(DIHE)=2051.910 E(IMPR)=340.518 E(VDW )=882.958 E(ELEC)=-24731.225 | | E(HARM)=0.000 E(CDIH)=3.962 E(NOE )=9.456 E(SANI)=50.855 | ------------------------------------------------------------------------------- NBONDS: found 790574 intra-atom interactions NBONDS: found 790678 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-13683.298 E(kin)=3984.868 temperature=227.317 | | Etotal =-17668.165 grad(E)=33.692 E(BOND)=1665.045 E(ANGL)=1827.257 | | E(DIHE)=2061.598 E(IMPR)=271.734 E(VDW )=933.377 E(ELEC)=-24502.971 | | E(HARM)=0.000 E(CDIH)=6.749 E(NOE )=12.904 E(SANI)=56.143 | ------------------------------------------------------------------------------- NBONDS: found 790773 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-13712.139 E(kin)=4081.899 temperature=232.852 | | Etotal =-17794.038 grad(E)=33.462 E(BOND)=1755.811 E(ANGL)=1609.084 | | E(DIHE)=2055.507 E(IMPR)=312.616 E(VDW )=900.633 E(ELEC)=-24497.924 | | E(HARM)=0.000 E(CDIH)=7.528 E(NOE )=8.156 E(SANI)=54.552 | ------------------------------------------------------------------------------- NBONDS: found 790855 intra-atom interactions NBONDS: found 791041 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13776.084 E(kin)=3870.991 temperature=220.821 | | Etotal =-17647.074 grad(E)=35.257 E(BOND)=1727.188 E(ANGL)=1722.025 | | E(DIHE)=2051.341 E(IMPR)=376.632 E(VDW )=846.696 E(ELEC)=-24437.690 | | E(HARM)=0.000 E(CDIH)=7.330 E(NOE )=6.459 E(SANI)=52.944 | ------------------------------------------------------------------------------- NBONDS: found 791255 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-13856.742 E(kin)=3976.209 temperature=226.823 | | Etotal =-17832.952 grad(E)=34.001 E(BOND)=1863.105 E(ANGL)=1543.752 | | E(DIHE)=2046.237 E(IMPR)=340.280 E(VDW )=803.711 E(ELEC)=-24495.357 | | E(HARM)=0.000 E(CDIH)=4.277 E(NOE )=8.926 E(SANI)=52.119 | ------------------------------------------------------------------------------- NBONDS: found 791246 intra-atom interactions NBONDS: found 791545 intra-atom interactions NBONDS: found 791744 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-13917.154 E(kin)=4188.751 temperature=238.948 | | Etotal =-18105.906 grad(E)=33.392 E(BOND)=1560.874 E(ANGL)=1628.095 | | E(DIHE)=2049.078 E(IMPR)=338.605 E(VDW )=826.520 E(ELEC)=-24572.301 | | E(HARM)=0.000 E(CDIH)=1.800 E(NOE )=8.800 E(SANI)=52.623 | ------------------------------------------------------------------------------- NBONDS: found 791957 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-14012.951 E(kin)=3821.760 temperature=218.013 | | Etotal =-17834.711 grad(E)=34.408 E(BOND)=1684.611 E(ANGL)=1856.796 | | E(DIHE)=2051.037 E(IMPR)=290.377 E(VDW )=775.823 E(ELEC)=-24553.748 | | E(HARM)=0.000 E(CDIH)=3.666 E(NOE )=7.436 E(SANI)=49.289 | ------------------------------------------------------------------------------- NBONDS: found 792421 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-14067.802 E(kin)=4118.932 temperature=234.965 | | Etotal =-18186.733 grad(E)=33.171 E(BOND)=1645.378 E(ANGL)=1568.246 | | E(DIHE)=2047.883 E(IMPR)=344.566 E(VDW )=758.942 E(ELEC)=-24609.657 | | E(HARM)=0.000 E(CDIH)=1.866 E(NOE )=7.715 E(SANI)=48.327 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 1.04429 (real) CNSsolve> if ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : 0.00821 -0.00383 -0.00159 ang. mom. [amu A/ps] : 98838.50879 272467.02442-336983.67063 kin. ener. [Kcal/mol] : 0.05943 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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)=-14535.740 E(kin)=3466.992 temperature=197.775 | | Etotal =-18002.733 grad(E)=35.164 E(BOND)=1645.378 E(ANGL)=1744.437 | | E(DIHE)=2047.883 E(IMPR)=344.566 E(VDW )=758.942 E(ELEC)=-24609.657 | | E(HARM)=0.000 E(CDIH)=1.866 E(NOE )=7.715 E(SANI)=56.136 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-14836.765 E(kin)=3609.074 temperature=205.880 | | Etotal =-18445.839 grad(E)=31.337 E(BOND)=1517.634 E(ANGL)=1305.138 | | E(DIHE)=2050.421 E(IMPR)=285.916 E(VDW )=821.794 E(ELEC)=-24496.223 | | E(HARM)=0.000 E(CDIH)=2.075 E(NOE )=11.011 E(SANI)=56.395 | ------------------------------------------------------------------------------- NBONDS: found 792359 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-14885.074 E(kin)=3548.295 temperature=202.413 | | Etotal =-18433.369 grad(E)=31.084 E(BOND)=1391.795 E(ANGL)=1338.414 | | E(DIHE)=2048.567 E(IMPR)=276.867 E(VDW )=878.754 E(ELEC)=-24439.624 | | E(HARM)=0.000 E(CDIH)=3.946 E(NOE )=9.990 E(SANI)=57.923 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-14880.055 E(kin)=3597.678 temperature=205.230 | | Etotal =-18477.733 grad(E)=30.576 E(BOND)=1554.334 E(ANGL)=1148.898 | | E(DIHE)=2048.634 E(IMPR)=273.158 E(VDW )=842.571 E(ELEC)=-24418.605 | | E(HARM)=0.000 E(CDIH)=3.064 E(NOE )=11.053 E(SANI)=59.160 | ------------------------------------------------------------------------------- NBONDS: found 792488 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14874.043 E(kin)=3502.529 temperature=199.802 | | Etotal =-18376.572 grad(E)=31.166 E(BOND)=1427.246 E(ANGL)=1345.506 | | E(DIHE)=2045.243 E(IMPR)=299.439 E(VDW )=808.419 E(ELEC)=-24368.053 | | E(HARM)=0.000 E(CDIH)=2.356 E(NOE )=8.302 E(SANI)=54.971 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-14901.516 E(kin)=3454.488 temperature=197.061 | | Etotal =-18356.004 grad(E)=31.115 E(BOND)=1544.668 E(ANGL)=1270.281 | | E(DIHE)=2043.071 E(IMPR)=303.252 E(VDW )=776.957 E(ELEC)=-24363.819 | | E(HARM)=0.000 E(CDIH)=1.991 E(NOE )=11.266 E(SANI)=56.329 | ------------------------------------------------------------------------------- NBONDS: found 792632 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-14911.301 E(kin)=3624.826 temperature=206.778 | | Etotal =-18536.127 grad(E)=30.312 E(BOND)=1391.110 E(ANGL)=1275.424 | | E(DIHE)=2045.312 E(IMPR)=278.682 E(VDW )=786.916 E(ELEC)=-24391.664 | | E(HARM)=0.000 E(CDIH)=8.354 E(NOE )=12.627 E(SANI)=57.111 | ------------------------------------------------------------------------------- NBONDS: found 792922 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-14985.659 E(kin)=3497.719 temperature=199.528 | | Etotal =-18483.378 grad(E)=31.310 E(BOND)=1529.978 E(ANGL)=1329.818 | | E(DIHE)=2042.380 E(IMPR)=259.982 E(VDW )=787.187 E(ELEC)=-24501.401 | | E(HARM)=0.000 E(CDIH)=5.445 E(NOE )=8.802 E(SANI)=54.433 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-15062.832 E(kin)=3677.772 temperature=209.799 | | Etotal =-18740.604 grad(E)=30.080 E(BOND)=1407.189 E(ANGL)=1249.618 | | E(DIHE)=2040.203 E(IMPR)=267.056 E(VDW )=811.879 E(ELEC)=-24582.667 | | E(HARM)=0.000 E(CDIH)=3.982 E(NOE )=6.774 E(SANI)=55.361 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 1.04899 (real) CNSsolve> if ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : -0.01285 0.02488 0.01249 ang. mom. [amu A/ps] : 72655.96379 98666.71576 237317.27917 kin. ener. [Kcal/mol] : 0.66082 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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)=-15648.693 E(kin)=3082.965 temperature=175.868 | | Etotal =-18731.658 grad(E)=30.085 E(BOND)=1407.189 E(ANGL)=1249.618 | | E(DIHE)=2040.203 E(IMPR)=267.056 E(VDW )=811.879 E(ELEC)=-24582.667 | | E(HARM)=0.000 E(CDIH)=3.982 E(NOE )=6.774 E(SANI)=64.307 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-15788.089 E(kin)=3093.172 temperature=176.450 | | Etotal =-18881.260 grad(E)=28.668 E(BOND)=1390.641 E(ANGL)=1101.219 | | E(DIHE)=2042.632 E(IMPR)=251.573 E(VDW )=826.232 E(ELEC)=-24567.069 | | E(HARM)=0.000 E(CDIH)=2.977 E(NOE )=8.235 E(SANI)=62.299 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-15842.280 E(kin)=3132.701 temperature=178.705 | | Etotal =-18974.981 grad(E)=27.876 E(BOND)=1244.476 E(ANGL)=1097.550 | | E(DIHE)=2042.924 E(IMPR)=248.256 E(VDW )=799.783 E(ELEC)=-24487.770 | | E(HARM)=0.000 E(CDIH)=7.414 E(NOE )=9.298 E(SANI)=63.088 | ------------------------------------------------------------------------------- NBONDS: found 793761 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-15858.704 E(kin)=3148.412 temperature=179.601 | | Etotal =-19007.116 grad(E)=27.556 E(BOND)=1409.185 E(ANGL)=980.675 | | E(DIHE)=2036.110 E(IMPR)=242.464 E(VDW )=781.988 E(ELEC)=-24527.799 | | E(HARM)=0.000 E(CDIH)=3.442 E(NOE )=7.320 E(SANI)=59.498 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-15883.091 E(kin)=3098.906 temperature=176.777 | | Etotal =-18981.997 grad(E)=28.155 E(BOND)=1270.025 E(ANGL)=1105.893 | | E(DIHE)=2033.759 E(IMPR)=250.256 E(VDW )=784.116 E(ELEC)=-24496.363 | | E(HARM)=0.000 E(CDIH)=4.250 E(NOE )=5.578 E(SANI)=60.489 | ------------------------------------------------------------------------------- NBONDS: found 794292 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-15907.796 E(kin)=3051.254 temperature=174.059 | | Etotal =-18959.050 grad(E)=28.253 E(BOND)=1398.256 E(ANGL)=1033.408 | | E(DIHE)=2036.484 E(IMPR)=269.818 E(VDW )=818.091 E(ELEC)=-24593.512 | | E(HARM)=0.000 E(CDIH)=3.886 E(NOE )=8.040 E(SANI)=66.479 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-15914.842 E(kin)=3185.491 temperature=181.717 | | Etotal =-19100.333 grad(E)=27.711 E(BOND)=1257.004 E(ANGL)=1030.677 | | E(DIHE)=2035.393 E(IMPR)=249.412 E(VDW )=824.321 E(ELEC)=-24575.565 | | E(HARM)=0.000 E(CDIH)=3.837 E(NOE )=7.856 E(SANI)=66.732 | ------------------------------------------------------------------------------- NBONDS: found 795271 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-15972.192 E(kin)=3045.625 temperature=173.738 | | Etotal =-19017.817 grad(E)=28.298 E(BOND)=1414.539 E(ANGL)=1074.357 | | E(DIHE)=2038.563 E(IMPR)=249.612 E(VDW )=821.091 E(ELEC)=-24693.917 | | E(HARM)=0.000 E(CDIH)=5.831 E(NOE )=8.073 E(SANI)=64.034 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-16029.217 E(kin)=3127.935 temperature=178.433 | | Etotal =-19157.152 grad(E)=28.080 E(BOND)=1292.969 E(ANGL)=1066.078 | | E(DIHE)=2035.559 E(IMPR)=236.956 E(VDW )=831.074 E(ELEC)=-24693.012 | | E(HARM)=0.000 E(CDIH)=4.276 E(NOE )=9.984 E(SANI)=58.964 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 1.01962 (real) CNSsolve> if ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : 0.02582 -0.01229 0.00113 ang. mom. [amu A/ps] : 30895.27107-296942.51623 84403.22607 kin. ener. [Kcal/mol] : 0.57574 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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)=-16491.470 E(kin)=2656.155 temperature=151.520 | | Etotal =-19147.624 grad(E)=28.083 E(BOND)=1292.969 E(ANGL)=1066.078 | | E(DIHE)=2035.559 E(IMPR)=236.956 E(VDW )=831.074 E(ELEC)=-24693.012 | | E(HARM)=0.000 E(CDIH)=4.276 E(NOE )=9.984 E(SANI)=68.492 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-16648.484 E(kin)=2696.099 temperature=153.799 | | Etotal =-19344.583 grad(E)=26.186 E(BOND)=1310.483 E(ANGL)=910.539 | | E(DIHE)=2037.337 E(IMPR)=221.028 E(VDW )=820.718 E(ELEC)=-24732.260 | | E(HARM)=0.000 E(CDIH)=3.441 E(NOE )=8.406 E(SANI)=75.723 | ------------------------------------------------------------------------------- NBONDS: found 796730 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-16741.826 E(kin)=2680.870 temperature=152.930 | | Etotal =-19422.697 grad(E)=26.023 E(BOND)=1178.916 E(ANGL)=933.629 | | E(DIHE)=2039.796 E(IMPR)=228.485 E(VDW )=838.910 E(ELEC)=-24728.710 | | E(HARM)=0.000 E(CDIH)=1.482 E(NOE )=8.428 E(SANI)=76.367 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-16797.380 E(kin)=2708.117 temperature=154.485 | | Etotal =-19505.498 grad(E)=25.114 E(BOND)=1250.129 E(ANGL)=874.881 | | E(DIHE)=2034.670 E(IMPR)=220.719 E(VDW )=861.080 E(ELEC)=-24834.541 | | E(HARM)=0.000 E(CDIH)=3.293 E(NOE )=9.964 E(SANI)=74.307 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-16855.188 E(kin)=2664.047 temperature=151.971 | | Etotal =-19519.235 grad(E)=25.635 E(BOND)=1179.525 E(ANGL)=934.464 | | E(DIHE)=2034.652 E(IMPR)=218.341 E(VDW )=857.829 E(ELEC)=-24826.726 | | E(HARM)=0.000 E(CDIH)=3.710 E(NOE )=10.911 E(SANI)=68.059 | ------------------------------------------------------------------------------- NBONDS: found 797476 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-16902.197 E(kin)=2664.046 temperature=151.971 | | Etotal =-19566.243 grad(E)=25.377 E(BOND)=1258.771 E(ANGL)=865.436 | | E(DIHE)=2036.203 E(IMPR)=216.237 E(VDW )=873.820 E(ELEC)=-24902.883 | | E(HARM)=0.000 E(CDIH)=4.723 E(NOE )=12.398 E(SANI)=69.052 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-16919.466 E(kin)=2723.702 temperature=155.374 | | Etotal =-19643.168 grad(E)=24.825 E(BOND)=1159.792 E(ANGL)=851.705 | | E(DIHE)=2034.305 E(IMPR)=214.381 E(VDW )=913.878 E(ELEC)=-24907.110 | | E(HARM)=0.000 E(CDIH)=8.241 E(NOE )=11.910 E(SANI)=69.729 | ------------------------------------------------------------------------------- NBONDS: found 798323 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-16968.651 E(kin)=2652.579 temperature=151.316 | | Etotal =-19621.230 grad(E)=25.597 E(BOND)=1183.736 E(ANGL)=910.087 | | E(DIHE)=2027.484 E(IMPR)=216.646 E(VDW )=933.571 E(ELEC)=-24970.527 | | E(HARM)=0.000 E(CDIH)=4.504 E(NOE )=7.139 E(SANI)=66.130 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-17018.582 E(kin)=2658.421 temperature=151.650 | | Etotal =-19677.003 grad(E)=25.594 E(BOND)=1205.721 E(ANGL)=892.254 | | E(DIHE)=2025.370 E(IMPR)=214.132 E(VDW )=912.315 E(ELEC)=-25006.489 | | E(HARM)=0.000 E(CDIH)=3.882 E(NOE )=7.016 E(SANI)=68.795 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 1.01100 (real) CNSsolve> if ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : 0.00935 0.00687 -0.01977 ang. mom. [amu A/ps] : -17129.25362 -50480.15663-216281.34330 kin. ener. [Kcal/mol] : 0.36913 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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)=-17512.407 E(kin)=2153.479 temperature=122.845 | | Etotal =-19665.886 grad(E)=25.602 E(BOND)=1205.721 E(ANGL)=892.254 | | E(DIHE)=2025.370 E(IMPR)=214.132 E(VDW )=912.315 E(ELEC)=-25006.489 | | E(HARM)=0.000 E(CDIH)=3.882 E(NOE )=7.016 E(SANI)=79.912 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-17602.975 E(kin)=2252.464 temperature=128.492 | | Etotal =-19855.439 grad(E)=23.866 E(BOND)=1130.213 E(ANGL)=807.314 | | E(DIHE)=2027.225 E(IMPR)=200.648 E(VDW )=886.134 E(ELEC)=-24993.265 | | E(HARM)=0.000 E(CDIH)=4.786 E(NOE )=5.907 E(SANI)=75.599 | ------------------------------------------------------------------------------- NBONDS: found 799366 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-17671.107 E(kin)=2239.078 temperature=127.728 | | Etotal =-19910.185 grad(E)=23.624 E(BOND)=1107.781 E(ANGL)=797.015 | | E(DIHE)=2031.902 E(IMPR)=207.349 E(VDW )=859.177 E(ELEC)=-25006.536 | | E(HARM)=0.000 E(CDIH)=7.046 E(NOE )=9.831 E(SANI)=76.250 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-17715.647 E(kin)=2267.646 temperature=129.358 | | Etotal =-19983.293 grad(E)=23.263 E(BOND)=1115.651 E(ANGL)=758.168 | | E(DIHE)=2028.613 E(IMPR)=206.093 E(VDW )=869.715 E(ELEC)=-25044.204 | | E(HARM)=0.000 E(CDIH)=3.175 E(NOE )=8.177 E(SANI)=71.320 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-17781.106 E(kin)=2249.844 temperature=128.342 | | Etotal =-20030.950 grad(E)=23.295 E(BOND)=1099.288 E(ANGL)=770.742 | | E(DIHE)=2027.979 E(IMPR)=195.487 E(VDW )=905.572 E(ELEC)=-25112.171 | | E(HARM)=0.000 E(CDIH)=4.721 E(NOE )=7.321 E(SANI)=70.109 | ------------------------------------------------------------------------------- NBONDS: found 799603 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-17831.862 E(kin)=2205.917 temperature=125.837 | | Etotal =-20037.779 grad(E)=23.351 E(BOND)=1120.743 E(ANGL)=762.744 | | E(DIHE)=2026.518 E(IMPR)=196.068 E(VDW )=917.822 E(ELEC)=-25145.112 | | E(HARM)=0.000 E(CDIH)=4.058 E(NOE )=6.915 E(SANI)=72.467 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-17849.526 E(kin)=2234.635 temperature=127.475 | | Etotal =-20084.161 grad(E)=22.901 E(BOND)=1079.292 E(ANGL)=757.675 | | E(DIHE)=2028.636 E(IMPR)=195.585 E(VDW )=939.624 E(ELEC)=-25168.380 | | E(HARM)=0.000 E(CDIH)=1.938 E(NOE )=7.167 E(SANI)=74.302 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-17878.191 E(kin)=2217.642 temperature=126.505 | | Etotal =-20095.833 grad(E)=23.090 E(BOND)=1126.703 E(ANGL)=762.147 | | E(DIHE)=2027.585 E(IMPR)=190.000 E(VDW )=944.963 E(ELEC)=-25226.718 | | E(HARM)=0.000 E(CDIH)=2.577 E(NOE )=6.781 E(SANI)=70.128 | ------------------------------------------------------------------------------- NBONDS: found 800261 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-17918.618 E(kin)=2174.968 temperature=124.071 | | Etotal =-20093.587 grad(E)=23.837 E(BOND)=1128.941 E(ANGL)=807.790 | | E(DIHE)=2031.618 E(IMPR)=182.851 E(VDW )=948.283 E(ELEC)=-25271.693 | | E(HARM)=0.000 E(CDIH)=3.603 E(NOE )=6.624 E(SANI)=68.396 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 0.992569 (real) CNSsolve> if ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : -0.02680 -0.01714 -0.01042 ang. mom. [amu A/ps] : -25142.48473-153659.20858 -81086.60750 kin. ener. [Kcal/mol] : 0.78756 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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)=-18320.389 E(kin)=1762.146 temperature=100.522 | | Etotal =-20082.535 grad(E)=23.843 E(BOND)=1128.941 E(ANGL)=807.790 | | E(DIHE)=2031.618 E(IMPR)=182.851 E(VDW )=948.283 E(ELEC)=-25271.693 | | E(HARM)=0.000 E(CDIH)=3.603 E(NOE )=6.624 E(SANI)=79.447 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-18461.947 E(kin)=1865.214 temperature=106.401 | | Etotal =-20327.160 grad(E)=21.616 E(BOND)=1044.094 E(ANGL)=691.243 | | E(DIHE)=2028.859 E(IMPR)=176.151 E(VDW )=946.832 E(ELEC)=-25301.074 | | E(HARM)=0.000 E(CDIH)=3.118 E(NOE )=6.278 E(SANI)=77.339 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-18563.961 E(kin)=1828.936 temperature=104.332 | | Etotal =-20392.897 grad(E)=21.491 E(BOND)=1022.516 E(ANGL)=678.237 | | E(DIHE)=2024.617 E(IMPR)=183.901 E(VDW )=942.495 E(ELEC)=-25328.096 | | E(HARM)=0.000 E(CDIH)=2.060 E(NOE )=5.760 E(SANI)=75.614 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-18642.231 E(kin)=1834.320 temperature=104.639 | | Etotal =-20476.551 grad(E)=21.177 E(BOND)=1014.619 E(ANGL)=657.549 | | E(DIHE)=2020.666 E(IMPR)=183.257 E(VDW )=929.998 E(ELEC)=-25365.275 | | E(HARM)=0.000 E(CDIH)=3.358 E(NOE )=4.236 E(SANI)=75.041 | ------------------------------------------------------------------------------- NBONDS: found 801351 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-18723.907 E(kin)=1819.305 temperature=103.782 | | Etotal =-20543.211 grad(E)=20.786 E(BOND)=982.733 E(ANGL)=667.621 | | E(DIHE)=2012.757 E(IMPR)=180.792 E(VDW )=934.440 E(ELEC)=-25403.855 | | E(HARM)=0.000 E(CDIH)=3.015 E(NOE )=3.789 E(SANI)=75.496 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-18782.988 E(kin)=1792.878 temperature=102.275 | | Etotal =-20575.866 grad(E)=21.052 E(BOND)=1023.385 E(ANGL)=653.003 | | E(DIHE)=2008.852 E(IMPR)=180.589 E(VDW )=955.526 E(ELEC)=-25477.019 | | E(HARM)=0.000 E(CDIH)=1.908 E(NOE )=4.038 E(SANI)=73.853 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-18822.429 E(kin)=1778.365 temperature=101.447 | | Etotal =-20600.794 grad(E)=20.770 E(BOND)=978.024 E(ANGL)=652.253 | | E(DIHE)=2008.665 E(IMPR)=179.039 E(VDW )=984.848 E(ELEC)=-25492.510 | | E(HARM)=0.000 E(CDIH)=4.385 E(NOE )=6.499 E(SANI)=78.003 | ------------------------------------------------------------------------------- NBONDS: found 802279 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-18857.232 E(kin)=1779.209 temperature=101.495 | | Etotal =-20636.441 grad(E)=20.674 E(BOND)=992.083 E(ANGL)=640.572 | | E(DIHE)=2008.496 E(IMPR)=184.803 E(VDW )=1006.368 E(ELEC)=-25553.813 | | E(HARM)=0.000 E(CDIH)=5.259 E(NOE )=5.056 E(SANI)=74.734 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-18880.518 E(kin)=1711.064 temperature=97.608 | | Etotal =-20591.582 grad(E)=21.417 E(BOND)=993.420 E(ANGL)=682.611 | | E(DIHE)=2009.111 E(IMPR)=176.755 E(VDW )=1006.527 E(ELEC)=-25548.677 | | E(HARM)=0.000 E(CDIH)=3.127 E(NOE )=5.913 E(SANI)=79.630 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 0.976077 (real) CNSsolve> if ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : 0.00169 -0.01365 0.01086 ang. mom. [amu A/ps] : 35932.19606-169493.30681 75806.79008 kin. ener. [Kcal/mol] : 0.21591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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)=-19282.015 E(kin)=1296.700 temperature=73.970 | | Etotal =-20578.715 grad(E)=21.423 E(BOND)=993.420 E(ANGL)=682.611 | | E(DIHE)=2009.111 E(IMPR)=176.755 E(VDW )=1006.527 E(ELEC)=-25548.677 | | E(HARM)=0.000 E(CDIH)=3.127 E(NOE )=5.913 E(SANI)=92.498 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-19404.455 E(kin)=1430.582 temperature=81.608 | | Etotal =-20835.037 grad(E)=18.912 E(BOND)=934.673 E(ANGL)=565.853 | | E(DIHE)=2011.765 E(IMPR)=168.572 E(VDW )=1008.905 E(ELEC)=-25618.036 | | E(HARM)=0.000 E(CDIH)=4.451 E(NOE )=5.834 E(SANI)=82.946 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-19505.386 E(kin)=1391.044 temperature=79.352 | | Etotal =-20896.431 grad(E)=18.693 E(BOND)=917.205 E(ANGL)=574.560 | | E(DIHE)=2008.200 E(IMPR)=162.230 E(VDW )=1021.946 E(ELEC)=-25674.591 | | E(HARM)=0.000 E(CDIH)=3.721 E(NOE )=6.944 E(SANI)=83.354 | ------------------------------------------------------------------------------- NBONDS: found 803746 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-19585.408 E(kin)=1381.758 temperature=78.822 | | Etotal =-20967.166 grad(E)=18.651 E(BOND)=911.476 E(ANGL)=562.020 | | E(DIHE)=2005.036 E(IMPR)=165.286 E(VDW )=1017.630 E(ELEC)=-25713.753 | | E(HARM)=0.000 E(CDIH)=2.531 E(NOE )=4.708 E(SANI)=77.899 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-19660.445 E(kin)=1388.564 temperature=79.211 | | Etotal =-21049.008 grad(E)=18.038 E(BOND)=888.806 E(ANGL)=538.248 | | E(DIHE)=2004.087 E(IMPR)=164.315 E(VDW )=992.115 E(ELEC)=-25724.275 | | E(HARM)=0.000 E(CDIH)=3.362 E(NOE )=5.128 E(SANI)=79.206 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-19718.059 E(kin)=1370.987 temperature=78.208 | | Etotal =-21089.046 grad(E)=17.835 E(BOND)=874.976 E(ANGL)=525.504 | | E(DIHE)=2003.885 E(IMPR)=160.660 E(VDW )=988.657 E(ELEC)=-25726.092 | | E(HARM)=0.000 E(CDIH)=2.631 E(NOE )=4.449 E(SANI)=76.284 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-19747.086 E(kin)=1351.952 temperature=77.122 | | Etotal =-21099.038 grad(E)=17.974 E(BOND)=882.737 E(ANGL)=534.899 | | E(DIHE)=2004.976 E(IMPR)=159.076 E(VDW )=1007.721 E(ELEC)=-25774.665 | | E(HARM)=0.000 E(CDIH)=2.212 E(NOE )=5.427 E(SANI)=78.580 | ------------------------------------------------------------------------------- NBONDS: found 805043 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-19773.622 E(kin)=1344.547 temperature=76.700 | | Etotal =-21118.170 grad(E)=17.672 E(BOND)=880.314 E(ANGL)=523.233 | | E(DIHE)=2005.994 E(IMPR)=161.645 E(VDW )=1036.198 E(ELEC)=-25808.809 | | E(HARM)=0.000 E(CDIH)=2.951 E(NOE )=4.618 E(SANI)=75.687 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-19794.299 E(kin)=1286.815 temperature=73.406 | | Etotal =-21081.114 grad(E)=18.535 E(BOND)=922.130 E(ANGL)=564.070 | | E(DIHE)=2010.356 E(IMPR)=160.057 E(VDW )=1050.411 E(ELEC)=-25874.286 | | E(HARM)=0.000 E(CDIH)=3.023 E(NOE )=5.528 E(SANI)=77.597 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 0.978753 (real) CNSsolve> if ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : -0.02214 0.00451 -0.00562 ang. mom. [amu A/ps] : -92226.48636 175337.21703 10795.55151 kin. ener. [Kcal/mol] : 0.38106 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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)=-20190.404 E(kin)=878.172 temperature=50.095 | | Etotal =-21068.576 grad(E)=18.540 E(BOND)=922.130 E(ANGL)=564.070 | | E(DIHE)=2010.356 E(IMPR)=160.057 E(VDW )=1050.411 E(ELEC)=-25874.286 | | E(HARM)=0.000 E(CDIH)=3.023 E(NOE )=5.528 E(SANI)=90.135 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-20318.459 E(kin)=1011.446 temperature=57.698 | | Etotal =-21329.904 grad(E)=15.592 E(BOND)=812.889 E(ANGL)=467.871 | | E(DIHE)=2007.343 E(IMPR)=144.526 E(VDW )=1025.748 E(ELEC)=-25881.745 | | E(HARM)=0.000 E(CDIH)=3.276 E(NOE )=4.668 E(SANI)=85.520 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-20434.753 E(kin)=967.425 temperature=55.187 | | Etotal =-21402.178 grad(E)=15.610 E(BOND)=822.242 E(ANGL)=462.721 | | E(DIHE)=2000.147 E(IMPR)=152.542 E(VDW )=1004.845 E(ELEC)=-25939.038 | | E(HARM)=0.000 E(CDIH)=4.772 E(NOE )=4.490 E(SANI)=85.100 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-20524.794 E(kin)=966.608 temperature=55.140 | | Etotal =-21491.402 grad(E)=15.037 E(BOND)=779.483 E(ANGL)=442.390 | | E(DIHE)=1998.371 E(IMPR)=148.523 E(VDW )=1006.800 E(ELEC)=-25956.784 | | E(HARM)=0.000 E(CDIH)=4.650 E(NOE )=4.403 E(SANI)=80.761 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-20596.839 E(kin)=940.418 temperature=53.646 | | Etotal =-21537.257 grad(E)=14.694 E(BOND)=783.768 E(ANGL)=432.408 | | E(DIHE)=1996.183 E(IMPR)=142.047 E(VDW )=1037.471 E(ELEC)=-26020.408 | | E(HARM)=0.000 E(CDIH)=3.500 E(NOE )=3.827 E(SANI)=83.946 | ------------------------------------------------------------------------------- NBONDS: found 807144 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-20646.693 E(kin)=918.246 temperature=52.381 | | Etotal =-21564.939 grad(E)=14.722 E(BOND)=775.227 E(ANGL)=430.567 | | E(DIHE)=1993.869 E(IMPR)=144.064 E(VDW )=1057.853 E(ELEC)=-26055.897 | | E(HARM)=0.000 E(CDIH)=2.740 E(NOE )=4.316 E(SANI)=82.321 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-20680.017 E(kin)=902.755 temperature=51.498 | | Etotal =-21582.772 grad(E)=14.610 E(BOND)=783.079 E(ANGL)=431.645 | | E(DIHE)=1993.634 E(IMPR)=137.002 E(VDW )=1066.489 E(ELEC)=-26087.804 | | E(HARM)=0.000 E(CDIH)=3.628 E(NOE )=4.891 E(SANI)=84.665 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-20706.257 E(kin)=912.573 temperature=52.058 | | Etotal =-21618.830 grad(E)=14.201 E(BOND)=777.728 E(ANGL)=416.102 | | E(DIHE)=1994.921 E(IMPR)=138.617 E(VDW )=1088.355 E(ELEC)=-26126.142 | | E(HARM)=0.000 E(CDIH)=3.853 E(NOE )=5.299 E(SANI)=82.435 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-20727.503 E(kin)=855.151 temperature=48.782 | | Etotal =-21582.654 grad(E)=15.396 E(BOND)=794.619 E(ANGL)=448.401 | | E(DIHE)=1993.856 E(IMPR)=134.993 E(VDW )=1109.374 E(ELEC)=-26160.175 | | E(HARM)=0.000 E(CDIH)=3.278 E(NOE )=5.631 E(SANI)=87.370 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 0.975643 (real) CNSsolve> if ($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 5881 SELRPN: 2282 atoms have been selected out of 5881 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5881 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5881 SELRPN: 0 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 SELRPN: 134 atoms have been selected out of 5881 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=$timestepcool {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 velocity [A/ps] : -0.00468 -0.00050 0.00274 ang. mom. [amu A/ps] : -92198.98536 84599.48861 37039.35652 kin. ener. [Kcal/mol] : 0.02080 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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)=-21126.095 E(kin)=442.442 temperature=25.239 | | Etotal =-21568.536 grad(E)=15.404 E(BOND)=794.619 E(ANGL)=448.401 | | E(DIHE)=1993.856 E(IMPR)=134.993 E(VDW )=1109.374 E(ELEC)=-26160.175 | | E(HARM)=0.000 E(CDIH)=3.278 E(NOE )=5.631 E(SANI)=101.488 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-21253.636 E(kin)=578.941 temperature=33.026 | | Etotal =-21832.577 grad(E)=11.674 E(BOND)=706.474 E(ANGL)=349.087 | | E(DIHE)=1994.615 E(IMPR)=127.683 E(VDW )=1083.376 E(ELEC)=-26195.972 | | E(HARM)=0.000 E(CDIH)=4.175 E(NOE )=5.998 E(SANI)=91.987 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-21366.876 E(kin)=521.256 temperature=29.735 | | Etotal =-21888.132 grad(E)=11.980 E(BOND)=708.394 E(ANGL)=343.868 | | E(DIHE)=1995.326 E(IMPR)=127.152 E(VDW )=1072.019 E(ELEC)=-26236.225 | | E(HARM)=0.000 E(CDIH)=3.428 E(NOE )=6.195 E(SANI)=91.711 | ------------------------------------------------------------------------------- NBONDS: found 809231 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-21455.038 E(kin)=516.371 temperature=29.456 | | Etotal =-21971.410 grad(E)=11.228 E(BOND)=695.893 E(ANGL)=337.065 | | E(DIHE)=1990.146 E(IMPR)=125.186 E(VDW )=1084.909 E(ELEC)=-26299.475 | | E(HARM)=0.000 E(CDIH)=2.728 E(NOE )=5.182 E(SANI)=86.957 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-21522.888 E(kin)=498.784 temperature=28.453 | | Etotal =-22021.673 grad(E)=10.626 E(BOND)=674.336 E(ANGL)=322.630 | | E(DIHE)=1989.038 E(IMPR)=122.268 E(VDW )=1105.875 E(ELEC)=-26331.288 | | E(HARM)=0.000 E(CDIH)=2.908 E(NOE )=4.152 E(SANI)=88.408 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-21570.641 E(kin)=482.602 temperature=27.530 | | Etotal =-22053.243 grad(E)=10.513 E(BOND)=677.499 E(ANGL)=326.045 | | E(DIHE)=1988.964 E(IMPR)=120.206 E(VDW )=1117.955 E(ELEC)=-26379.022 | | E(HARM)=0.000 E(CDIH)=3.506 E(NOE )=4.533 E(SANI)=87.070 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-21600.582 E(kin)=456.446 temperature=26.038 | | Etotal =-22057.028 grad(E)=10.532 E(BOND)=670.776 E(ANGL)=324.967 | | E(DIHE)=1990.286 E(IMPR)=120.918 E(VDW )=1140.010 E(ELEC)=-26400.726 | | E(HARM)=0.000 E(CDIH)=3.853 E(NOE )=4.297 E(SANI)=88.592 | ------------------------------------------------------------------------------- NBONDS: found 810424 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-21621.885 E(kin)=471.153 temperature=26.877 | | Etotal =-22093.038 grad(E)=9.930 E(BOND)=684.406 E(ANGL)=304.723 | | E(DIHE)=1994.119 E(IMPR)=119.508 E(VDW )=1165.872 E(ELEC)=-26457.839 | | E(HARM)=0.000 E(CDIH)=3.297 E(NOE )=3.587 E(SANI)=89.290 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-21638.076 E(kin)=425.972 temperature=24.300 | | Etotal =-22064.048 grad(E)=11.082 E(BOND)=690.360 E(ANGL)=337.033 | | E(DIHE)=1995.717 E(IMPR)=116.371 E(VDW )=1200.450 E(ELEC)=-26499.490 | | E(HARM)=0.000 E(CDIH)=2.704 E(NOE )=2.680 E(SANI)=90.128 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.33284 -0.46206 1.75137 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 $CRITICAL set to 0.971984 (real) CNSsolve> if ($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 5881 CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 17619 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22064.048 grad(E)=11.082 E(BOND)=690.360 E(ANGL)=337.033 | | E(DIHE)=1995.717 E(IMPR)=116.371 E(VDW )=1200.450 E(ELEC)=-26499.490 | | E(HARM)=0.000 E(CDIH)=2.704 E(NOE )=2.680 E(SANI)=90.128 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-22074.921 grad(E)=10.662 E(BOND)=685.921 E(ANGL)=331.229 | | E(DIHE)=1995.696 E(IMPR)=115.847 E(VDW )=1200.341 E(ELEC)=-26499.434 | | E(HARM)=0.000 E(CDIH)=2.705 E(NOE )=2.682 E(SANI)=90.092 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-22153.686 grad(E)=7.369 E(BOND)=652.680 E(ANGL)=289.644 | | E(DIHE)=1995.561 E(IMPR)=112.729 E(VDW )=1199.433 E(ELEC)=-26498.934 | | E(HARM)=0.000 E(CDIH)=2.723 E(NOE )=2.701 E(SANI)=89.778 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-22208.887 grad(E)=7.124 E(BOND)=623.290 E(ANGL)=263.090 | | E(DIHE)=1995.536 E(IMPR)=114.327 E(VDW )=1198.104 E(ELEC)=-26498.043 | | E(HARM)=0.000 E(CDIH)=2.787 E(NOE )=2.743 E(SANI)=89.280 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-22137.693 grad(E)=29.487 E(BOND)=596.907 E(ANGL)=248.298 | | E(DIHE)=1995.530 E(IMPR)=229.200 E(VDW )=1196.708 E(ELEC)=-26498.761 | | E(HARM)=0.000 E(CDIH)=2.857 E(NOE )=2.798 E(SANI)=88.771 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-22227.575 grad(E)=7.904 E(BOND)=612.600 E(ANGL)=255.634 | | E(DIHE)=1995.519 E(IMPR)=114.647 E(VDW )=1197.615 E(ELEC)=-26498.269 | | E(HARM)=0.000 E(CDIH)=2.807 E(NOE )=2.758 E(SANI)=89.115 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-22256.433 grad(E)=5.089 E(BOND)=599.287 E(ANGL)=245.834 | | E(DIHE)=1995.398 E(IMPR)=110.661 E(VDW )=1196.988 E(ELEC)=-26499.128 | | E(HARM)=0.000 E(CDIH)=2.825 E(NOE )=2.778 E(SANI)=88.925 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-22268.724 grad(E)=5.913 E(BOND)=589.411 E(ANGL)=240.933 | | E(DIHE)=1995.286 E(IMPR)=115.096 E(VDW )=1196.345 E(ELEC)=-26500.164 | | E(HARM)=0.000 E(CDIH)=2.852 E(NOE )=2.806 E(SANI)=88.711 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-22290.506 grad(E)=4.246 E(BOND)=581.476 E(ANGL)=236.474 | | E(DIHE)=1995.057 E(IMPR)=109.722 E(VDW )=1195.508 E(ELEC)=-26502.963 | | E(HARM)=0.000 E(CDIH)=2.844 E(NOE )=2.834 E(SANI)=88.542 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-22290.564 grad(E)=4.028 E(BOND)=581.671 E(ANGL)=236.540 | | E(DIHE)=1995.068 E(IMPR)=109.212 E(VDW )=1195.545 E(ELEC)=-26502.826 | | E(HARM)=0.000 E(CDIH)=2.844 E(NOE )=2.833 E(SANI)=88.550 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-22306.406 grad(E)=2.765 E(BOND)=577.031 E(ANGL)=230.345 | | E(DIHE)=1994.978 E(IMPR)=107.481 E(VDW )=1194.877 E(ELEC)=-26505.279 | | E(HARM)=0.000 E(CDIH)=2.808 E(NOE )=2.837 E(SANI)=88.517 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-22313.993 grad(E)=3.547 E(BOND)=575.849 E(ANGL)=227.295 | | E(DIHE)=1994.885 E(IMPR)=108.302 E(VDW )=1194.103 E(ELEC)=-26508.526 | | E(HARM)=0.000 E(CDIH)=2.768 E(NOE )=2.848 E(SANI)=88.484 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-22277.568 grad(E)=18.547 E(BOND)=577.360 E(ANGL)=224.670 | | E(DIHE)=1994.870 E(IMPR)=153.789 E(VDW )=1192.358 E(ELEC)=-26514.592 | | E(HARM)=0.000 E(CDIH)=2.759 E(NOE )=2.844 E(SANI)=88.375 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-22318.506 grad(E)=3.815 E(BOND)=575.331 E(ANGL)=225.568 | | E(DIHE)=1994.874 E(IMPR)=108.057 E(VDW )=1193.636 E(ELEC)=-26510.036 | | E(HARM)=0.000 E(CDIH)=2.764 E(NOE )=2.845 E(SANI)=88.454 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-22325.195 grad(E)=2.305 E(BOND)=574.606 E(ANGL)=223.537 | | E(DIHE)=1994.830 E(IMPR)=106.557 E(VDW )=1193.038 E(ELEC)=-26511.777 | | E(HARM)=0.000 E(CDIH)=2.771 E(NOE )=2.839 E(SANI)=88.404 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-22327.223 grad(E)=2.639 E(BOND)=574.801 E(ANGL)=222.908 | | E(DIHE)=1994.799 E(IMPR)=107.186 E(VDW )=1192.511 E(ELEC)=-26513.401 | | E(HARM)=0.000 E(CDIH)=2.780 E(NOE )=2.834 E(SANI)=88.359 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-22332.580 grad(E)=1.914 E(BOND)=574.588 E(ANGL)=222.007 | | E(DIHE)=1994.647 E(IMPR)=105.695 E(VDW )=1191.804 E(ELEC)=-26515.219 | | E(HARM)=0.000 E(CDIH)=2.792 E(NOE )=2.825 E(SANI)=88.281 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22333.097 grad(E)=2.463 E(BOND)=574.744 E(ANGL)=221.946 | | E(DIHE)=1994.585 E(IMPR)=106.229 E(VDW )=1191.518 E(ELEC)=-26515.987 | | E(HARM)=0.000 E(CDIH)=2.798 E(NOE )=2.821 E(SANI)=88.249 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-22340.849 grad(E)=1.948 E(BOND)=574.005 E(ANGL)=220.085 | | E(DIHE)=1994.486 E(IMPR)=105.053 E(VDW )=1190.393 E(ELEC)=-26518.608 | | E(HARM)=0.000 E(CDIH)=2.795 E(NOE )=2.807 E(SANI)=88.133 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-22343.730 grad(E)=3.013 E(BOND)=574.769 E(ANGL)=219.843 | | E(DIHE)=1994.405 E(IMPR)=105.826 E(VDW )=1189.269 E(ELEC)=-26521.446 | | E(HARM)=0.000 E(CDIH)=2.796 E(NOE )=2.795 E(SANI)=88.015 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-22331.974 grad(E)=12.456 E(BOND)=576.301 E(ANGL)=218.759 | | E(DIHE)=1994.226 E(IMPR)=125.726 E(VDW )=1187.063 E(ELEC)=-26527.427 | | E(HARM)=0.000 E(CDIH)=2.808 E(NOE )=2.786 E(SANI)=87.783 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-22347.154 grad(E)=3.481 E(BOND)=574.741 E(ANGL)=218.926 | | E(DIHE)=1994.344 E(IMPR)=106.176 E(VDW )=1188.510 E(ELEC)=-26523.377 | | E(HARM)=0.000 E(CDIH)=2.799 E(NOE )=2.791 E(SANI)=87.937 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-22352.813 grad(E)=2.403 E(BOND)=574.421 E(ANGL)=217.729 | | E(DIHE)=1994.298 E(IMPR)=105.013 E(VDW )=1187.703 E(ELEC)=-26525.441 | | E(HARM)=0.000 E(CDIH)=2.801 E(NOE )=2.787 E(SANI)=87.877 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-22357.026 grad(E)=2.114 E(BOND)=575.569 E(ANGL)=217.561 | | E(DIHE)=1994.230 E(IMPR)=105.241 E(VDW )=1186.326 E(ELEC)=-26529.315 | | E(HARM)=0.000 E(CDIH)=2.807 E(NOE )=2.784 E(SANI)=87.771 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-22362.464 grad(E)=1.957 E(BOND)=575.222 E(ANGL)=216.603 | | E(DIHE)=1994.007 E(IMPR)=104.719 E(VDW )=1185.330 E(ELEC)=-26531.681 | | E(HARM)=0.000 E(CDIH)=2.817 E(NOE )=2.792 E(SANI)=87.727 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-22364.570 grad(E)=3.358 E(BOND)=575.796 E(ANGL)=216.768 | | E(DIHE)=1993.766 E(IMPR)=105.808 E(VDW )=1184.296 E(ELEC)=-26534.321 | | E(HARM)=0.000 E(CDIH)=2.832 E(NOE )=2.802 E(SANI)=87.684 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-22362.294 grad(E)=7.866 E(BOND)=577.233 E(ANGL)=218.091 | | E(DIHE)=1993.516 E(IMPR)=112.615 E(VDW )=1182.279 E(ELEC)=-26539.270 | | E(HARM)=0.000 E(CDIH)=2.827 E(NOE )=2.831 E(SANI)=87.584 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22367.848 grad(E)=2.872 E(BOND)=576.121 E(ANGL)=216.960 | | E(DIHE)=1993.653 E(IMPR)=105.234 E(VDW )=1183.379 E(ELEC)=-26536.476 | | E(HARM)=0.000 E(CDIH)=2.829 E(NOE )=2.813 E(SANI)=87.638 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-22371.988 grad(E)=2.306 E(BOND)=575.726 E(ANGL)=216.405 | | E(DIHE)=1993.577 E(IMPR)=104.609 E(VDW )=1182.651 E(ELEC)=-26538.186 | | E(HARM)=0.000 E(CDIH)=2.802 E(NOE )=2.820 E(SANI)=87.608 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-22376.905 grad(E)=3.346 E(BOND)=575.775 E(ANGL)=216.360 | | E(DIHE)=1993.374 E(IMPR)=106.624 E(VDW )=1180.806 E(ELEC)=-26542.950 | | E(HARM)=0.000 E(CDIH)=2.732 E(NOE )=2.843 E(SANI)=87.531 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-22386.325 grad(E)=2.517 E(BOND)=575.848 E(ANGL)=217.394 | | E(DIHE)=1993.157 E(IMPR)=105.231 E(VDW )=1178.440 E(ELEC)=-26549.321 | | E(HARM)=0.000 E(CDIH)=2.632 E(NOE )=2.871 E(SANI)=87.423 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-22386.341 grad(E)=2.616 E(BOND)=575.916 E(ANGL)=217.522 | | E(DIHE)=1993.149 E(IMPR)=105.389 E(VDW )=1178.352 E(ELEC)=-26549.588 | | E(HARM)=0.000 E(CDIH)=2.629 E(NOE )=2.872 E(SANI)=87.419 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-22394.589 grad(E)=2.298 E(BOND)=574.460 E(ANGL)=216.475 | | E(DIHE)=1992.951 E(IMPR)=104.819 E(VDW )=1177.039 E(ELEC)=-26553.194 | | E(HARM)=0.000 E(CDIH)=2.632 E(NOE )=2.880 E(SANI)=87.349 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-22396.623 grad(E)=3.530 E(BOND)=574.567 E(ANGL)=217.018 | | E(DIHE)=1992.803 E(IMPR)=106.075 E(VDW )=1176.155 E(ELEC)=-26556.064 | | E(HARM)=0.000 E(CDIH)=2.639 E(NOE )=2.888 E(SANI)=87.297 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-22383.985 grad(E)=11.569 E(BOND)=576.486 E(ANGL)=219.159 | | E(DIHE)=1992.488 E(IMPR)=122.432 E(VDW )=1174.489 E(ELEC)=-26561.893 | | E(HARM)=0.000 E(CDIH)=2.735 E(NOE )=2.905 E(SANI)=87.215 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-22399.807 grad(E)=2.674 E(BOND)=574.619 E(ANGL)=217.177 | | E(DIHE)=1992.701 E(IMPR)=105.187 E(VDW )=1175.557 E(ELEC)=-26557.877 | | E(HARM)=0.000 E(CDIH)=2.667 E(NOE )=2.892 E(SANI)=87.270 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-22402.917 grad(E)=2.060 E(BOND)=574.194 E(ANGL)=216.559 | | E(DIHE)=1992.615 E(IMPR)=104.467 E(VDW )=1175.167 E(ELEC)=-26558.774 | | E(HARM)=0.000 E(CDIH)=2.700 E(NOE )=2.893 E(SANI)=87.262 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-22406.273 grad(E)=2.442 E(BOND)=574.042 E(ANGL)=215.996 | | E(DIHE)=1992.407 E(IMPR)=105.150 E(VDW )=1174.282 E(ELEC)=-26561.076 | | E(HARM)=0.000 E(CDIH)=2.786 E(NOE )=2.896 E(SANI)=87.244 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-22410.828 grad(E)=2.163 E(BOND)=573.859 E(ANGL)=215.737 | | E(DIHE)=1991.973 E(IMPR)=104.620 E(VDW )=1173.355 E(ELEC)=-26563.353 | | E(HARM)=0.000 E(CDIH)=2.871 E(NOE )=2.897 E(SANI)=87.213 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-22410.936 grad(E)=1.861 E(BOND)=573.771 E(ANGL)=215.620 | | E(DIHE)=1992.029 E(IMPR)=104.262 E(VDW )=1173.463 E(ELEC)=-26563.054 | | E(HARM)=0.000 E(CDIH)=2.859 E(NOE )=2.897 E(SANI)=87.216 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-22414.512 grad(E)=2.084 E(BOND)=572.850 E(ANGL)=214.854 | | E(DIHE)=1991.757 E(IMPR)=104.090 E(VDW )=1173.030 E(ELEC)=-26564.001 | | E(HARM)=0.000 E(CDIH)=2.857 E(NOE )=2.896 E(SANI)=87.154 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22414.994 grad(E)=2.999 E(BOND)=572.609 E(ANGL)=214.815 | | E(DIHE)=1991.618 E(IMPR)=104.759 E(VDW )=1172.829 E(ELEC)=-26564.498 | | E(HARM)=0.000 E(CDIH)=2.857 E(NOE )=2.895 E(SANI)=87.123 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-22416.281 grad(E)=3.834 E(BOND)=572.240 E(ANGL)=215.063 | | E(DIHE)=1991.239 E(IMPR)=106.272 E(VDW )=1172.302 E(ELEC)=-26566.180 | | E(HARM)=0.000 E(CDIH)=2.849 E(NOE )=2.891 E(SANI)=87.043 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22417.405 grad(E)=1.961 E(BOND)=572.235 E(ANGL)=214.757 | | E(DIHE)=1991.390 E(IMPR)=104.397 E(VDW )=1172.497 E(ELEC)=-26565.499 | | E(HARM)=0.000 E(CDIH)=2.851 E(NOE )=2.892 E(SANI)=87.075 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0000 ----------------------- | Etotal =-22419.293 grad(E)=1.735 E(BOND)=571.814 E(ANGL)=214.257 | | E(DIHE)=1991.341 E(IMPR)=104.227 E(VDW )=1172.329 E(ELEC)=-26566.053 | | E(HARM)=0.000 E(CDIH)=2.851 E(NOE )=2.892 E(SANI)=87.049 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-22425.112 grad(E)=2.063 E(BOND)=571.045 E(ANGL)=213.383 | | E(DIHE)=1991.047 E(IMPR)=105.011 E(VDW )=1171.486 E(ELEC)=-26569.719 | | E(HARM)=0.000 E(CDIH)=2.857 E(NOE )=2.892 E(SANI)=86.886 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22425.453 grad(E)=6.490 E(BOND)=571.218 E(ANGL)=212.975 | | E(DIHE)=1990.540 E(IMPR)=111.622 E(VDW )=1170.543 E(ELEC)=-26574.863 | | E(HARM)=0.000 E(CDIH)=2.861 E(NOE )=2.896 E(SANI)=86.757 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-22429.052 grad(E)=3.184 E(BOND)=570.576 E(ANGL)=212.452 | | E(DIHE)=1990.781 E(IMPR)=106.002 E(VDW )=1170.922 E(ELEC)=-26572.351 | | E(HARM)=0.000 E(CDIH)=2.856 E(NOE )=2.893 E(SANI)=86.818 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0000 ----------------------- | Etotal =-22432.016 grad(E)=2.811 E(BOND)=570.967 E(ANGL)=212.713 | | E(DIHE)=1990.516 E(IMPR)=106.025 E(VDW )=1170.432 E(ELEC)=-26575.180 | | E(HARM)=0.000 E(CDIH)=2.854 E(NOE )=2.892 E(SANI)=86.765 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-22432.210 grad(E)=2.176 E(BOND)=570.784 E(ANGL)=212.520 | | E(DIHE)=1990.567 E(IMPR)=105.501 E(VDW )=1170.515 E(ELEC)=-26574.619 | | E(HARM)=0.000 E(CDIH)=2.854 E(NOE )=2.892 E(SANI)=86.775 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0000 ----------------------- | Etotal =-22434.348 grad(E)=1.376 E(BOND)=570.821 E(ANGL)=212.513 | | E(DIHE)=1990.488 E(IMPR)=104.733 E(VDW )=1170.296 E(ELEC)=-26575.692 | | E(HARM)=0.000 E(CDIH)=2.849 E(NOE )=2.891 E(SANI)=86.752 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-22434.961 grad(E)=1.664 E(BOND)=571.005 E(ANGL)=212.687 | | E(DIHE)=1990.420 E(IMPR)=104.991 E(VDW )=1170.119 E(ELEC)=-26576.650 | | E(HARM)=0.000 E(CDIH)=2.845 E(NOE )=2.889 E(SANI)=86.733 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-22437.539 grad(E)=1.209 E(BOND)=570.819 E(ANGL)=212.267 | | E(DIHE)=1990.360 E(IMPR)=104.439 E(VDW )=1169.810 E(ELEC)=-26577.649 | | E(HARM)=0.000 E(CDIH)=2.839 E(NOE )=2.886 E(SANI)=86.690 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-22439.264 grad(E)=1.469 E(BOND)=571.346 E(ANGL)=212.630 | | E(DIHE)=1990.264 E(IMPR)=104.187 E(VDW )=1169.346 E(ELEC)=-26579.371 | | E(HARM)=0.000 E(CDIH)=2.831 E(NOE )=2.881 E(SANI)=86.623 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-22442.476 grad(E)=2.904 E(BOND)=571.434 E(ANGL)=211.474 | | E(DIHE)=1990.093 E(IMPR)=105.157 E(VDW )=1168.661 E(ELEC)=-26581.601 | | E(HARM)=0.000 E(CDIH)=2.890 E(NOE )=2.870 E(SANI)=86.546 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-22442.479 grad(E)=2.828 E(BOND)=571.414 E(ANGL)=211.482 | | E(DIHE)=1990.097 E(IMPR)=105.087 E(VDW )=1168.677 E(ELEC)=-26581.542 | | E(HARM)=0.000 E(CDIH)=2.888 E(NOE )=2.870 E(SANI)=86.548 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0000 ----------------------- | Etotal =-22444.115 grad(E)=2.868 E(BOND)=572.502 E(ANGL)=211.529 | | E(DIHE)=1989.997 E(IMPR)=105.334 E(VDW )=1168.094 E(ELEC)=-26583.851 | | E(HARM)=0.000 E(CDIH)=2.946 E(NOE )=2.860 E(SANI)=86.475 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-22444.635 grad(E)=1.711 E(BOND)=572.005 E(ANGL)=211.343 | | E(DIHE)=1990.028 E(IMPR)=104.523 E(VDW )=1168.272 E(ELEC)=-26583.092 | | E(HARM)=0.000 E(CDIH)=2.926 E(NOE )=2.863 E(SANI)=86.498 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0000 ----------------------- | Etotal =-22445.988 grad(E)=1.401 E(BOND)=572.029 E(ANGL)=211.061 | | E(DIHE)=1990.022 E(IMPR)=104.277 E(VDW )=1168.142 E(ELEC)=-26583.769 | | E(HARM)=0.000 E(CDIH)=2.930 E(NOE )=2.861 E(SANI)=86.459 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-22447.847 grad(E)=1.977 E(BOND)=572.504 E(ANGL)=210.627 | | E(DIHE)=1990.010 E(IMPR)=105.011 E(VDW )=1167.780 E(ELEC)=-26585.917 | | E(HARM)=0.000 E(CDIH)=2.943 E(NOE )=2.857 E(SANI)=86.339 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-22451.216 grad(E)=1.919 E(BOND)=573.388 E(ANGL)=210.458 | | E(DIHE)=1989.902 E(IMPR)=104.731 E(VDW )=1167.544 E(ELEC)=-26589.167 | | E(HARM)=0.000 E(CDIH)=2.930 E(NOE )=2.854 E(SANI)=86.143 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-22451.224 grad(E)=2.012 E(BOND)=573.467 E(ANGL)=210.489 | | E(DIHE)=1989.897 E(IMPR)=104.804 E(VDW )=1167.536 E(ELEC)=-26589.334 | | E(HARM)=0.000 E(CDIH)=2.930 E(NOE )=2.854 E(SANI)=86.133 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-22448.272 grad(E)=6.321 E(BOND)=574.810 E(ANGL)=210.919 | | E(DIHE)=1989.699 E(IMPR)=110.315 E(VDW )=1167.480 E(ELEC)=-26593.228 | | E(HARM)=0.000 E(CDIH)=2.907 E(NOE )=2.851 E(SANI)=85.974 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-22452.399 grad(E)=1.809 E(BOND)=573.805 E(ANGL)=210.476 | | E(DIHE)=1989.826 E(IMPR)=104.834 E(VDW )=1167.498 E(ELEC)=-26590.690 | | E(HARM)=0.000 E(CDIH)=2.921 E(NOE )=2.853 E(SANI)=86.077 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0000 ----------------------- | Etotal =-22454.045 grad(E)=1.406 E(BOND)=573.850 E(ANGL)=210.290 | | E(DIHE)=1989.771 E(IMPR)=104.604 E(VDW )=1167.480 E(ELEC)=-26591.848 | | E(HARM)=0.000 E(CDIH)=2.914 E(NOE )=2.852 E(SANI)=86.042 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-22456.026 grad(E)=1.470 E(BOND)=574.667 E(ANGL)=210.639 | | E(DIHE)=1989.623 E(IMPR)=104.972 E(VDW )=1167.501 E(ELEC)=-26595.122 | | E(HARM)=0.000 E(CDIH)=2.894 E(NOE )=2.852 E(SANI)=85.946 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-22459.162 grad(E)=1.551 E(BOND)=574.569 E(ANGL)=210.256 | | E(DIHE)=1989.476 E(IMPR)=105.083 E(VDW )=1167.640 E(ELEC)=-26597.911 | | E(HARM)=0.000 E(CDIH)=2.870 E(NOE )=2.853 E(SANI)=86.002 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-22459.560 grad(E)=2.187 E(BOND)=574.743 E(ANGL)=210.343 | | E(DIHE)=1989.405 E(IMPR)=105.778 E(VDW )=1167.741 E(ELEC)=-26599.314 | | E(HARM)=0.000 E(CDIH)=2.858 E(NOE )=2.855 E(SANI)=86.031 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0001 ----------------------- | Etotal =-22462.036 grad(E)=3.336 E(BOND)=574.990 E(ANGL)=210.369 | | E(DIHE)=1989.156 E(IMPR)=106.539 E(VDW )=1168.244 E(ELEC)=-26603.194 | | E(HARM)=0.000 E(CDIH)=2.832 E(NOE )=2.862 E(SANI)=86.166 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-22462.280 grad(E)=2.528 E(BOND)=574.832 E(ANGL)=210.249 | | E(DIHE)=1989.212 E(IMPR)=105.786 E(VDW )=1168.112 E(ELEC)=-26602.302 | | E(HARM)=0.000 E(CDIH)=2.838 E(NOE )=2.860 E(SANI)=86.134 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0000 ----------------------- | Etotal =-22464.208 grad(E)=2.600 E(BOND)=574.879 E(ANGL)=210.129 | | E(DIHE)=1989.125 E(IMPR)=106.098 E(VDW )=1168.580 E(ELEC)=-26604.953 | | E(HARM)=0.000 E(CDIH)=2.831 E(NOE )=2.869 E(SANI)=86.235 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-22464.387 grad(E)=1.944 E(BOND)=574.814 E(ANGL)=210.098 | | E(DIHE)=1989.144 E(IMPR)=105.540 E(VDW )=1168.464 E(ELEC)=-26604.357 | | E(HARM)=0.000 E(CDIH)=2.832 E(NOE )=2.866 E(SANI)=86.212 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0000 ----------------------- | Etotal =-22466.495 grad(E)=1.449 E(BOND)=574.504 E(ANGL)=209.650 | | E(DIHE)=1989.107 E(IMPR)=104.989 E(VDW )=1168.699 E(ELEC)=-26605.395 | | E(HARM)=0.000 E(CDIH)=2.840 E(NOE )=2.873 E(SANI)=86.239 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-22468.655 grad(E)=1.320 E(BOND)=574.579 E(ANGL)=209.542 | | E(DIHE)=1989.029 E(IMPR)=104.694 E(VDW )=1169.382 E(ELEC)=-26607.940 | | E(HARM)=0.000 E(CDIH)=2.862 E(NOE )=2.889 E(SANI)=86.308 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-22471.180 grad(E)=1.477 E(BOND)=573.995 E(ANGL)=209.072 | | E(DIHE)=1988.943 E(IMPR)=104.545 E(VDW )=1169.750 E(ELEC)=-26609.534 | | E(HARM)=0.000 E(CDIH)=2.886 E(NOE )=2.905 E(SANI)=86.258 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-22471.481 grad(E)=2.074 E(BOND)=573.965 E(ANGL)=209.168 | | E(DIHE)=1988.905 E(IMPR)=104.788 E(VDW )=1169.950 E(ELEC)=-26610.302 | | E(HARM)=0.000 E(CDIH)=2.898 E(NOE )=2.913 E(SANI)=86.235 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-22469.368 grad(E)=5.208 E(BOND)=574.303 E(ANGL)=209.941 | | E(DIHE)=1988.772 E(IMPR)=107.889 E(VDW )=1170.595 E(ELEC)=-26612.864 | | E(HARM)=0.000 E(CDIH)=2.902 E(NOE )=2.936 E(SANI)=86.157 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-22472.509 grad(E)=1.407 E(BOND)=573.949 E(ANGL)=209.284 | | E(DIHE)=1988.854 E(IMPR)=104.445 E(VDW )=1170.169 E(ELEC)=-26611.236 | | E(HARM)=0.000 E(CDIH)=2.899 E(NOE )=2.921 E(SANI)=86.206 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0000 ----------------------- | Etotal =-22473.375 grad(E)=1.255 E(BOND)=573.769 E(ANGL)=209.110 | | E(DIHE)=1988.824 E(IMPR)=104.356 E(VDW )=1170.264 E(ELEC)=-26611.694 | | E(HARM)=0.000 E(CDIH)=2.885 E(NOE )=2.926 E(SANI)=86.185 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =-22476.209 grad(E)=1.561 E(BOND)=573.498 E(ANGL)=209.061 | | E(DIHE)=1988.627 E(IMPR)=104.656 E(VDW )=1171.039 E(ELEC)=-26614.889 | | E(HARM)=0.000 E(CDIH)=2.791 E(NOE )=2.963 E(SANI)=86.044 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-22475.874 grad(E)=4.485 E(BOND)=573.563 E(ANGL)=209.138 | | E(DIHE)=1988.432 E(IMPR)=107.938 E(VDW )=1171.908 E(ELEC)=-26618.611 | | E(HARM)=0.000 E(CDIH)=2.757 E(NOE )=3.014 E(SANI)=85.985 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-22477.979 grad(E)=2.008 E(BOND)=573.327 E(ANGL)=208.873 | | E(DIHE)=1988.530 E(IMPR)=104.764 E(VDW )=1171.423 E(ELEC)=-26616.673 | | E(HARM)=0.000 E(CDIH)=2.775 E(NOE )=2.987 E(SANI)=86.015 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-22479.354 grad(E)=2.289 E(BOND)=573.194 E(ANGL)=208.669 | | E(DIHE)=1988.388 E(IMPR)=105.250 E(VDW )=1171.804 E(ELEC)=-26618.485 | | E(HARM)=0.000 E(CDIH)=2.784 E(NOE )=3.012 E(SANI)=86.030 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-22479.426 grad(E)=1.843 E(BOND)=573.185 E(ANGL)=208.666 | | E(DIHE)=1988.414 E(IMPR)=104.917 E(VDW )=1171.730 E(ELEC)=-26618.154 | | E(HARM)=0.000 E(CDIH)=2.782 E(NOE )=3.007 E(SANI)=86.027 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0000 ----------------------- | Etotal =-22481.243 grad(E)=1.125 E(BOND)=573.033 E(ANGL)=208.531 | | E(DIHE)=1988.341 E(IMPR)=104.338 E(VDW )=1171.949 E(ELEC)=-26619.329 | | E(HARM)=0.000 E(CDIH)=2.806 E(NOE )=3.025 E(SANI)=86.063 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-22481.836 grad(E)=1.234 E(BOND)=573.142 E(ANGL)=208.700 | | E(DIHE)=1988.273 E(IMPR)=104.365 E(VDW )=1172.193 E(ELEC)=-26620.483 | | E(HARM)=0.000 E(CDIH)=2.831 E(NOE )=3.043 E(SANI)=86.099 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0001 ----------------------- | Etotal =-22483.474 grad(E)=0.932 E(BOND)=572.799 E(ANGL)=208.432 | | E(DIHE)=1988.199 E(IMPR)=104.055 E(VDW )=1172.378 E(ELEC)=-26621.385 | | E(HARM)=0.000 E(CDIH)=2.842 E(NOE )=3.054 E(SANI)=86.151 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-22484.249 grad(E)=1.341 E(BOND)=572.681 E(ANGL)=208.488 | | E(DIHE)=1988.110 E(IMPR)=104.234 E(VDW )=1172.653 E(ELEC)=-26622.564 | | E(HARM)=0.000 E(CDIH)=2.858 E(NOE )=3.070 E(SANI)=86.220 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-22483.515 grad(E)=4.429 E(BOND)=572.382 E(ANGL)=208.576 | | E(DIHE)=1987.897 E(IMPR)=106.740 E(VDW )=1173.223 E(ELEC)=-26624.433 | | E(HARM)=0.000 E(CDIH)=2.811 E(NOE )=3.089 E(SANI)=86.199 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-22485.296 grad(E)=1.794 E(BOND)=572.421 E(ANGL)=208.370 | | E(DIHE)=1988.015 E(IMPR)=104.262 E(VDW )=1172.886 E(ELEC)=-26623.376 | | E(HARM)=0.000 E(CDIH)=2.837 E(NOE )=3.078 E(SANI)=86.210 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0000 ----------------------- | Etotal =-22486.533 grad(E)=1.253 E(BOND)=572.199 E(ANGL)=208.311 | | E(DIHE)=1987.906 E(IMPR)=104.089 E(VDW )=1173.129 E(ELEC)=-26624.224 | | E(HARM)=0.000 E(CDIH)=2.804 E(NOE )=3.083 E(SANI)=86.170 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-22486.575 grad(E)=1.464 E(BOND)=572.178 E(ANGL)=208.333 | | E(DIHE)=1987.883 E(IMPR)=104.215 E(VDW )=1173.185 E(ELEC)=-26624.411 | | E(HARM)=0.000 E(CDIH)=2.797 E(NOE )=3.085 E(SANI)=86.161 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0000 ----------------------- | Etotal =-22487.821 grad(E)=0.968 E(BOND)=572.031 E(ANGL)=208.276 | | E(DIHE)=1987.803 E(IMPR)=103.871 E(VDW )=1173.393 E(ELEC)=-26625.148 | | E(HARM)=0.000 E(CDIH)=2.770 E(NOE )=3.087 E(SANI)=86.096 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-22488.203 grad(E)=1.210 E(BOND)=572.020 E(ANGL)=208.372 | | E(DIHE)=1987.729 E(IMPR)=104.043 E(VDW )=1173.602 E(ELEC)=-26625.840 | | E(HARM)=0.000 E(CDIH)=2.745 E(NOE )=3.090 E(SANI)=86.036 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0001 ----------------------- | Etotal =-22489.832 grad(E)=1.102 E(BOND)=571.913 E(ANGL)=208.122 | | E(DIHE)=1987.668 E(IMPR)=103.748 E(VDW )=1173.889 E(ELEC)=-26626.948 | | E(HARM)=0.000 E(CDIH)=2.745 E(NOE )=3.095 E(SANI)=85.936 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-22490.366 grad(E)=1.786 E(BOND)=572.065 E(ANGL)=208.206 | | E(DIHE)=1987.610 E(IMPR)=103.909 E(VDW )=1174.200 E(ELEC)=-26628.042 | | E(HARM)=0.000 E(CDIH)=2.747 E(NOE )=3.100 E(SANI)=85.839 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0001 ----------------------- | Etotal =-22488.572 grad(E)=4.656 E(BOND)=572.820 E(ANGL)=208.691 | | E(DIHE)=1987.488 E(IMPR)=106.486 E(VDW )=1174.895 E(ELEC)=-26630.540 | | E(HARM)=0.000 E(CDIH)=2.765 E(NOE )=3.111 E(SANI)=85.712 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-22491.130 grad(E)=1.220 E(BOND)=572.236 E(ANGL)=208.254 | | E(DIHE)=1987.566 E(IMPR)=103.656 E(VDW )=1174.433 E(ELEC)=-26628.925 | | E(HARM)=0.000 E(CDIH)=2.753 E(NOE )=3.104 E(SANI)=85.793 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0000 ----------------------- | Etotal =-22491.766 grad(E)=1.056 E(BOND)=572.242 E(ANGL)=208.105 | | E(DIHE)=1987.546 E(IMPR)=103.551 E(VDW )=1174.540 E(ELEC)=-26629.405 | | E(HARM)=0.000 E(CDIH)=2.759 E(NOE )=3.107 E(SANI)=85.789 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-22493.356 grad(E)=1.100 E(BOND)=572.797 E(ANGL)=207.997 | | E(DIHE)=1987.444 E(IMPR)=103.561 E(VDW )=1175.176 E(ELEC)=-26632.018 | | E(HARM)=0.000 E(CDIH)=2.793 E(NOE )=3.124 E(SANI)=85.770 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-22494.558 grad(E)=2.120 E(BOND)=573.355 E(ANGL)=207.987 | | E(DIHE)=1987.376 E(IMPR)=104.144 E(VDW )=1175.751 E(ELEC)=-26634.890 | | E(HARM)=0.000 E(CDIH)=2.814 E(NOE )=3.153 E(SANI)=85.751 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-22494.702 grad(E)=1.589 E(BOND)=573.148 E(ANGL)=207.900 | | E(DIHE)=1987.391 E(IMPR)=103.730 E(VDW )=1175.602 E(ELEC)=-26634.183 | | E(HARM)=0.000 E(CDIH)=2.808 E(NOE )=3.146 E(SANI)=85.755 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-22495.271 grad(E)=2.436 E(BOND)=573.677 E(ANGL)=208.059 | | E(DIHE)=1987.337 E(IMPR)=104.206 E(VDW )=1176.051 E(ELEC)=-26636.340 | | E(HARM)=0.000 E(CDIH)=2.829 E(NOE )=3.174 E(SANI)=85.737 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-22495.555 grad(E)=1.455 E(BOND)=573.434 E(ANGL)=207.939 | | E(DIHE)=1987.356 E(IMPR)=103.658 E(VDW )=1175.882 E(ELEC)=-26635.551 | | E(HARM)=0.000 E(CDIH)=2.821 E(NOE )=3.163 E(SANI)=85.743 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0000 ----------------------- | Etotal =-22496.534 grad(E)=0.961 E(BOND)=573.604 E(ANGL)=207.919 | | E(DIHE)=1987.341 E(IMPR)=103.388 E(VDW )=1176.101 E(ELEC)=-26636.634 | | E(HARM)=0.000 E(CDIH)=2.836 E(NOE )=3.181 E(SANI)=85.732 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-22496.697 grad(E)=1.222 E(BOND)=573.760 E(ANGL)=207.967 | | E(DIHE)=1987.333 E(IMPR)=103.533 E(VDW )=1176.240 E(ELEC)=-26637.291 | | E(HARM)=0.000 E(CDIH)=2.845 E(NOE )=3.192 E(SANI)=85.725 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-22497.975 grad(E)=0.882 E(BOND)=573.809 E(ANGL)=207.776 | | E(DIHE)=1987.303 E(IMPR)=103.276 E(VDW )=1176.475 E(ELEC)=-26638.415 | | E(HARM)=0.000 E(CDIH)=2.863 E(NOE )=3.214 E(SANI)=85.723 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-22498.769 grad(E)=1.058 E(BOND)=574.257 E(ANGL)=207.888 | | E(DIHE)=1987.259 E(IMPR)=103.303 E(VDW )=1176.892 E(ELEC)=-26640.239 | | E(HARM)=0.000 E(CDIH)=2.895 E(NOE )=3.252 E(SANI)=85.723 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-22499.637 grad(E)=2.758 E(BOND)=574.343 E(ANGL)=207.626 | | E(DIHE)=1987.173 E(IMPR)=103.944 E(VDW )=1177.292 E(ELEC)=-26641.912 | | E(HARM)=0.000 E(CDIH)=2.874 E(NOE )=3.298 E(SANI)=85.725 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-22499.831 grad(E)=1.921 E(BOND)=574.252 E(ANGL)=207.629 | | E(DIHE)=1987.198 E(IMPR)=103.447 E(VDW )=1177.165 E(ELEC)=-26641.411 | | E(HARM)=0.000 E(CDIH)=2.880 E(NOE )=3.284 E(SANI)=85.724 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0000 ----------------------- | Etotal =-22501.062 grad(E)=0.972 E(BOND)=574.446 E(ANGL)=207.606 | | E(DIHE)=1987.155 E(IMPR)=102.955 E(VDW )=1177.446 E(ELEC)=-26642.573 | | E(HARM)=0.000 E(CDIH)=2.857 E(NOE )=3.315 E(SANI)=85.732 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-22501.094 grad(E)=1.081 E(BOND)=574.519 E(ANGL)=207.644 | | E(DIHE)=1987.148 E(IMPR)=102.979 E(VDW )=1177.503 E(ELEC)=-26642.793 | | E(HARM)=0.000 E(CDIH)=2.853 E(NOE )=3.321 E(SANI)=85.733 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0000 ----------------------- | Etotal =-22501.717 grad(E)=0.843 E(BOND)=574.533 E(ANGL)=207.535 | | E(DIHE)=1987.120 E(IMPR)=102.859 E(VDW )=1177.626 E(ELEC)=-26643.293 | | E(HARM)=0.000 E(CDIH)=2.845 E(NOE )=3.331 E(SANI)=85.728 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-22502.194 grad(E)=1.169 E(BOND)=574.666 E(ANGL)=207.460 | | E(DIHE)=1987.070 E(IMPR)=103.091 E(VDW )=1177.876 E(ELEC)=-26644.256 | | E(HARM)=0.000 E(CDIH)=2.832 E(NOE )=3.350 E(SANI)=85.718 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-22503.261 grad(E)=1.568 E(BOND)=574.823 E(ANGL)=207.410 | | E(DIHE)=1986.965 E(IMPR)=103.186 E(VDW )=1178.342 E(ELEC)=-26645.904 | | E(HARM)=0.000 E(CDIH)=2.832 E(NOE )=3.373 E(SANI)=85.712 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-22503.262 grad(E)=1.524 E(BOND)=574.814 E(ANGL)=207.404 | | E(DIHE)=1986.968 E(IMPR)=103.164 E(VDW )=1178.328 E(ELEC)=-26645.856 | | E(HARM)=0.000 E(CDIH)=2.832 E(NOE )=3.372 E(SANI)=85.712 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-22503.666 grad(E)=2.043 E(BOND)=575.034 E(ANGL)=207.500 | | E(DIHE)=1986.842 E(IMPR)=103.718 E(VDW )=1178.836 E(ELEC)=-26647.568 | | E(HARM)=0.000 E(CDIH)=2.840 E(NOE )=3.390 E(SANI)=85.741 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-22503.921 grad(E)=1.150 E(BOND)=574.918 E(ANGL)=207.425 | | E(DIHE)=1986.890 E(IMPR)=103.173 E(VDW )=1178.637 E(ELEC)=-26646.912 | | E(HARM)=0.000 E(CDIH)=2.837 E(NOE )=3.383 E(SANI)=85.730 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0000 ----------------------- | Etotal =-22504.582 grad(E)=0.985 E(BOND)=574.828 E(ANGL)=207.326 | | E(DIHE)=1986.882 E(IMPR)=103.065 E(VDW )=1178.805 E(ELEC)=-26647.475 | | E(HARM)=0.000 E(CDIH)=2.843 E(NOE )=3.387 E(SANI)=85.758 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-22506.037 grad(E)=1.019 E(BOND)=574.958 E(ANGL)=207.524 | | E(DIHE)=1986.854 E(IMPR)=102.969 E(VDW )=1179.686 E(ELEC)=-26650.206 | | E(HARM)=0.000 E(CDIH)=2.877 E(NOE )=3.405 E(SANI)=85.896 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-22507.881 grad(E)=1.435 E(BOND)=574.552 E(ANGL)=207.181 | | E(DIHE)=1986.817 E(IMPR)=102.862 E(VDW )=1180.476 E(ELEC)=-26652.119 | | E(HARM)=0.000 E(CDIH)=2.884 E(NOE )=3.418 E(SANI)=86.048 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-22507.916 grad(E)=1.644 E(BOND)=574.558 E(ANGL)=207.211 | | E(DIHE)=1986.812 E(IMPR)=102.935 E(VDW )=1180.609 E(ELEC)=-26652.420 | | E(HARM)=0.000 E(CDIH)=2.885 E(NOE )=3.420 E(SANI)=86.073 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-22506.496 grad(E)=4.299 E(BOND)=574.719 E(ANGL)=207.501 | | E(DIHE)=1986.727 E(IMPR)=104.805 E(VDW )=1181.695 E(ELEC)=-26654.523 | | E(HARM)=0.000 E(CDIH)=2.900 E(NOE )=3.436 E(SANI)=86.243 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-22508.598 grad(E)=1.213 E(BOND)=574.519 E(ANGL)=207.206 | | E(DIHE)=1986.780 E(IMPR)=102.642 E(VDW )=1180.988 E(ELEC)=-26653.184 | | E(HARM)=0.000 E(CDIH)=2.890 E(NOE )=3.426 E(SANI)=86.134 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-22509.199 grad(E)=0.933 E(BOND)=574.400 E(ANGL)=207.069 | | E(DIHE)=1986.774 E(IMPR)=102.445 E(VDW )=1181.196 E(ELEC)=-26653.569 | | E(HARM)=0.000 E(CDIH)=2.894 E(NOE )=3.429 E(SANI)=86.163 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-22509.699 grad(E)=1.210 E(BOND)=574.268 E(ANGL)=206.924 | | E(DIHE)=1986.765 E(IMPR)=102.507 E(VDW )=1181.640 E(ELEC)=-26654.364 | | E(HARM)=0.000 E(CDIH)=2.903 E(NOE )=3.434 E(SANI)=86.225 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0001 ----------------------- | Etotal =-22510.895 grad(E)=0.976 E(BOND)=574.133 E(ANGL)=206.747 | | E(DIHE)=1986.760 E(IMPR)=102.092 E(VDW )=1182.335 E(ELEC)=-26655.615 | | E(HARM)=0.000 E(CDIH)=2.916 E(NOE )=3.444 E(SANI)=86.292 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-22510.906 grad(E)=1.062 E(BOND)=574.141 E(ANGL)=206.758 | | E(DIHE)=1986.761 E(IMPR)=102.108 E(VDW )=1182.412 E(ELEC)=-26655.749 | | E(HARM)=0.000 E(CDIH)=2.918 E(NOE )=3.446 E(SANI)=86.300 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-22511.419 grad(E)=2.317 E(BOND)=574.063 E(ANGL)=206.522 | | E(DIHE)=1986.725 E(IMPR)=102.612 E(VDW )=1183.064 E(ELEC)=-26657.097 | | E(HARM)=0.000 E(CDIH)=2.916 E(NOE )=3.459 E(SANI)=86.316 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-22511.537 grad(E)=1.607 E(BOND)=574.061 E(ANGL)=206.564 | | E(DIHE)=1986.736 E(IMPR)=102.246 E(VDW )=1182.864 E(ELEC)=-26656.690 | | E(HARM)=0.000 E(CDIH)=2.916 E(NOE )=3.455 E(SANI)=86.311 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0000 ----------------------- | Etotal =-22512.511 grad(E)=0.995 E(BOND)=574.069 E(ANGL)=206.415 | | E(DIHE)=1986.681 E(IMPR)=102.063 E(VDW )=1183.341 E(ELEC)=-26657.774 | | E(HARM)=0.000 E(CDIH)=2.910 E(NOE )=3.464 E(SANI)=86.320 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-22512.917 grad(E)=0.916 E(BOND)=574.263 E(ANGL)=206.454 | | E(DIHE)=1986.620 E(IMPR)=102.170 E(VDW )=1183.928 E(ELEC)=-26659.060 | | E(HARM)=0.000 E(CDIH)=2.903 E(NOE )=3.476 E(SANI)=86.331 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0001 ----------------------- | Etotal =-22513.585 grad(E)=0.749 E(BOND)=574.311 E(ANGL)=206.363 | | E(DIHE)=1986.611 E(IMPR)=102.093 E(VDW )=1184.244 E(ELEC)=-26659.909 | | E(HARM)=0.000 E(CDIH)=2.896 E(NOE )=3.481 E(SANI)=86.324 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-22514.097 grad(E)=1.113 E(BOND)=574.581 E(ANGL)=206.402 | | E(DIHE)=1986.598 E(IMPR)=102.310 E(VDW )=1184.873 E(ELEC)=-26661.545 | | E(HARM)=0.000 E(CDIH)=2.882 E(NOE )=3.492 E(SANI)=86.311 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-22514.499 grad(E)=2.377 E(BOND)=575.108 E(ANGL)=206.480 | | E(DIHE)=1986.622 E(IMPR)=102.852 E(VDW )=1185.897 E(ELEC)=-26664.158 | | E(HARM)=0.000 E(CDIH)=2.878 E(NOE )=3.506 E(SANI)=86.317 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-22514.808 grad(E)=1.397 E(BOND)=574.848 E(ANGL)=206.388 | | E(DIHE)=1986.612 E(IMPR)=102.287 E(VDW )=1185.483 E(ELEC)=-26663.120 | | E(HARM)=0.000 E(CDIH)=2.880 E(NOE )=3.500 E(SANI)=86.314 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0000 ----------------------- | Etotal =-22515.475 grad(E)=1.236 E(BOND)=575.131 E(ANGL)=206.339 | | E(DIHE)=1986.579 E(IMPR)=102.281 E(VDW )=1186.150 E(ELEC)=-26664.681 | | E(HARM)=0.000 E(CDIH)=2.885 E(NOE )=3.507 E(SANI)=86.334 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-22515.477 grad(E)=1.166 E(BOND)=575.110 E(ANGL)=206.337 | | E(DIHE)=1986.581 E(IMPR)=102.249 E(VDW )=1186.110 E(ELEC)=-26664.589 | | E(HARM)=0.000 E(CDIH)=2.885 E(NOE )=3.507 E(SANI)=86.333 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0000 ----------------------- | Etotal =-22516.226 grad(E)=0.851 E(BOND)=575.216 E(ANGL)=206.208 | | E(DIHE)=1986.494 E(IMPR)=102.094 E(VDW )=1186.575 E(ELEC)=-26665.578 | | E(HARM)=0.000 E(CDIH)=2.895 E(NOE )=3.510 E(SANI)=86.360 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-22516.771 grad(E)=0.887 E(BOND)=575.598 E(ANGL)=206.213 | | E(DIHE)=1986.339 E(IMPR)=102.184 E(VDW )=1187.459 E(ELEC)=-26667.406 | | E(HARM)=0.000 E(CDIH)=2.914 E(NOE )=3.517 E(SANI)=86.411 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0001 ----------------------- | Etotal =-22517.746 grad(E)=0.894 E(BOND)=575.524 E(ANGL)=206.107 | | E(DIHE)=1986.281 E(IMPR)=102.045 E(VDW )=1188.228 E(ELEC)=-26668.823 | | E(HARM)=0.000 E(CDIH)=2.924 E(NOE )=3.524 E(SANI)=86.443 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-22517.936 grad(E)=1.313 E(BOND)=575.585 E(ANGL)=206.188 | | E(DIHE)=1986.245 E(IMPR)=102.144 E(VDW )=1188.760 E(ELEC)=-26669.783 | | E(HARM)=0.000 E(CDIH)=2.931 E(NOE )=3.529 E(SANI)=86.465 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-22517.250 grad(E)=3.323 E(BOND)=575.717 E(ANGL)=206.477 | | E(DIHE)=1986.218 E(IMPR)=103.297 E(VDW )=1190.193 E(ELEC)=-26672.136 | | E(HARM)=0.000 E(CDIH)=2.945 E(NOE )=3.546 E(SANI)=86.494 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-22518.387 grad(E)=1.073 E(BOND)=575.583 E(ANGL)=206.230 | | E(DIHE)=1986.233 E(IMPR)=102.004 E(VDW )=1189.307 E(ELEC)=-26670.692 | | E(HARM)=0.000 E(CDIH)=2.936 E(NOE )=3.535 E(SANI)=86.476 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0000 ----------------------- | Etotal =-22518.889 grad(E)=0.869 E(BOND)=575.504 E(ANGL)=206.129 | | E(DIHE)=1986.226 E(IMPR)=101.925 E(VDW )=1189.696 E(ELEC)=-26671.326 | | E(HARM)=0.000 E(CDIH)=2.936 E(NOE )=3.540 E(SANI)=86.480 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-22519.462 grad(E)=1.135 E(BOND)=575.444 E(ANGL)=206.048 | | E(DIHE)=1986.208 E(IMPR)=102.129 E(VDW )=1190.769 E(ELEC)=-26673.042 | | E(HARM)=0.000 E(CDIH)=2.936 E(NOE )=3.555 E(SANI)=86.492 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-22520.341 grad(E)=1.114 E(BOND)=575.502 E(ANGL)=206.030 | | E(DIHE)=1986.152 E(IMPR)=102.165 E(VDW )=1192.356 E(ELEC)=-26675.567 | | E(HARM)=0.000 E(CDIH)=2.941 E(NOE )=3.577 E(SANI)=86.503 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-22520.371 grad(E)=0.946 E(BOND)=575.465 E(ANGL)=206.001 | | E(DIHE)=1986.160 E(IMPR)=102.056 E(VDW )=1192.107 E(ELEC)=-26675.176 | | E(HARM)=0.000 E(CDIH)=2.940 E(NOE )=3.574 E(SANI)=86.501 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-22521.027 grad(E)=1.430 E(BOND)=575.496 E(ANGL)=205.973 | | E(DIHE)=1986.125 E(IMPR)=102.232 E(VDW )=1192.978 E(ELEC)=-26676.885 | | E(HARM)=0.000 E(CDIH)=2.948 E(NOE )=3.584 E(SANI)=86.521 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22521.033 grad(E)=1.563 E(BOND)=575.507 E(ANGL)=205.980 | | E(DIHE)=1986.122 E(IMPR)=102.292 E(VDW )=1193.068 E(ELEC)=-26677.059 | | E(HARM)=0.000 E(CDIH)=2.949 E(NOE )=3.585 E(SANI)=86.523 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0000 ----------------------- | Etotal =-22521.846 grad(E)=0.817 E(BOND)=575.686 E(ANGL)=206.137 | | E(DIHE)=1986.094 E(IMPR)=102.090 E(VDW )=1194.035 E(ELEC)=-26678.991 | | E(HARM)=0.000 E(CDIH)=2.958 E(NOE )=3.595 E(SANI)=86.550 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-22521.892 grad(E)=0.912 E(BOND)=575.774 E(ANGL)=206.228 | | E(DIHE)=1986.086 E(IMPR)=102.145 E(VDW )=1194.329 E(ELEC)=-26679.571 | | E(HARM)=0.000 E(CDIH)=2.960 E(NOE )=3.598 E(SANI)=86.558 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0000 ----------------------- | Etotal =-22522.369 grad(E)=0.795 E(BOND)=575.789 E(ANGL)=206.223 | | E(DIHE)=1986.068 E(IMPR)=102.066 E(VDW )=1194.702 E(ELEC)=-26680.342 | | E(HARM)=0.000 E(CDIH)=2.957 E(NOE )=3.600 E(SANI)=86.567 | ------------------------------------------------------------------------------- NBONDS: found 812176 intra-atom interactions --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-22523.384 grad(E)=0.982 E(BOND)=576.197 E(ANGL)=206.629 | | E(DIHE)=1985.992 E(IMPR)=102.106 E(VDW )=1196.497 E(ELEC)=-26683.974 | | E(HARM)=0.000 E(CDIH)=2.945 E(NOE )=3.610 E(SANI)=86.614 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-22523.600 grad(E)=2.953 E(BOND)=576.375 E(ANGL)=206.903 | | E(DIHE)=1985.849 E(IMPR)=103.250 E(VDW )=1198.676 E(ELEC)=-26687.910 | | E(HARM)=0.000 E(CDIH)=2.908 E(NOE )=3.616 E(SANI)=86.732 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-22524.188 grad(E)=1.563 E(BOND)=576.199 E(ANGL)=206.663 | | E(DIHE)=1985.913 E(IMPR)=102.259 E(VDW )=1197.660 E(ELEC)=-26686.095 | | E(HARM)=0.000 E(CDIH)=2.924 E(NOE )=3.613 E(SANI)=86.677 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0000 ----------------------- | Etotal =-22524.978 grad(E)=1.100 E(BOND)=576.237 E(ANGL)=206.734 | | E(DIHE)=1985.836 E(IMPR)=102.172 E(VDW )=1198.855 E(ELEC)=-26688.082 | | E(HARM)=0.000 E(CDIH)=2.908 E(NOE )=3.616 E(SANI)=86.745 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-22524.978 grad(E)=1.083 E(BOND)=576.235 E(ANGL)=206.730 | | E(DIHE)=1985.837 E(IMPR)=102.165 E(VDW )=1198.835 E(ELEC)=-26688.049 | | E(HARM)=0.000 E(CDIH)=2.908 E(NOE )=3.616 E(SANI)=86.744 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0000 ----------------------- | Etotal =-22525.538 grad(E)=0.775 E(BOND)=576.177 E(ANGL)=206.623 | | E(DIHE)=1985.815 E(IMPR)=102.012 E(VDW )=1199.380 E(ELEC)=-26688.853 | | E(HARM)=0.000 E(CDIH)=2.906 E(NOE )=3.617 E(SANI)=86.786 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-22525.794 grad(E)=0.943 E(BOND)=576.168 E(ANGL)=206.561 | | E(DIHE)=1985.788 E(IMPR)=102.126 E(VDW )=1200.081 E(ELEC)=-26689.878 | | E(HARM)=0.000 E(CDIH)=2.904 E(NOE )=3.617 E(SANI)=86.840 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-22526.616 grad(E)=0.807 E(BOND)=576.068 E(ANGL)=206.249 | | E(DIHE)=1985.747 E(IMPR)=102.045 E(VDW )=1201.013 E(ELEC)=-26691.191 | | E(HARM)=0.000 E(CDIH)=2.914 E(NOE )=3.617 E(SANI)=86.921 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-22526.758 grad(E)=1.102 E(BOND)=576.097 E(ANGL)=206.167 | | E(DIHE)=1985.723 E(IMPR)=102.153 E(VDW )=1201.603 E(ELEC)=-26692.012 | | E(HARM)=0.000 E(CDIH)=2.921 E(NOE )=3.617 E(SANI)=86.973 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0001 ----------------------- | Etotal =-22525.551 grad(E)=3.705 E(BOND)=576.249 E(ANGL)=206.113 | | E(DIHE)=1985.661 E(IMPR)=103.949 E(VDW )=1203.156 E(ELEC)=-26694.322 | | E(HARM)=0.000 E(CDIH)=2.942 E(NOE )=3.618 E(SANI)=87.083 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-22527.055 grad(E)=0.943 E(BOND)=576.107 E(ANGL)=206.109 | | E(DIHE)=1985.703 E(IMPR)=102.121 E(VDW )=1202.077 E(ELEC)=-26692.722 | | E(HARM)=0.000 E(CDIH)=2.928 E(NOE )=3.617 E(SANI)=87.006 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0000 ----------------------- | Etotal =-22527.435 grad(E)=0.818 E(BOND)=576.083 E(ANGL)=206.049 | | E(DIHE)=1985.670 E(IMPR)=102.074 E(VDW )=1202.419 E(ELEC)=-26693.302 | | E(HARM)=0.000 E(CDIH)=2.931 E(NOE )=3.617 E(SANI)=87.023 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-22528.262 grad(E)=0.910 E(BOND)=576.276 E(ANGL)=206.140 | | E(DIHE)=1985.519 E(IMPR)=102.137 E(VDW )=1204.082 E(ELEC)=-26696.089 | | E(HARM)=0.000 E(CDIH)=2.947 E(NOE )=3.618 E(SANI)=87.106 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-22529.203 grad(E)=1.451 E(BOND)=576.452 E(ANGL)=206.455 | | E(DIHE)=1985.427 E(IMPR)=102.383 E(VDW )=1206.006 E(ELEC)=-26699.639 | | E(HARM)=0.000 E(CDIH)=2.945 E(NOE )=3.609 E(SANI)=87.160 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-22529.226 grad(E)=1.264 E(BOND)=576.402 E(ANGL)=206.384 | | E(DIHE)=1985.439 E(IMPR)=102.258 E(VDW )=1205.746 E(ELEC)=-26699.163 | | E(HARM)=0.000 E(CDIH)=2.945 E(NOE )=3.610 E(SANI)=87.153 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0001 ----------------------- | Etotal =-22530.066 grad(E)=1.679 E(BOND)=576.678 E(ANGL)=206.806 | | E(DIHE)=1985.415 E(IMPR)=102.182 E(VDW )=1207.452 E(ELEC)=-26702.322 | | E(HARM)=0.000 E(CDIH)=2.943 E(NOE )=3.598 E(SANI)=87.181 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-22530.080 grad(E)=1.492 E(BOND)=576.631 E(ANGL)=206.738 | | E(DIHE)=1985.418 E(IMPR)=102.120 E(VDW )=1207.257 E(ELEC)=-26701.964 | | E(HARM)=0.000 E(CDIH)=2.943 E(NOE )=3.599 E(SANI)=87.177 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0000 ----------------------- | Etotal =-22530.758 grad(E)=1.310 E(BOND)=576.943 E(ANGL)=207.064 | | E(DIHE)=1985.380 E(IMPR)=102.116 E(VDW )=1208.813 E(ELEC)=-26704.790 | | E(HARM)=0.000 E(CDIH)=2.947 E(NOE )=3.587 E(SANI)=87.183 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-22530.788 grad(E)=1.075 E(BOND)=576.875 E(ANGL)=206.992 | | E(DIHE)=1985.386 E(IMPR)=102.003 E(VDW )=1208.545 E(ELEC)=-26704.306 | | E(HARM)=0.000 E(CDIH)=2.946 E(NOE )=3.589 E(SANI)=87.182 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0000 ----------------------- | Etotal =-22531.420 grad(E)=0.921 E(BOND)=576.894 E(ANGL)=206.870 | | E(DIHE)=1985.381 E(IMPR)=101.965 E(VDW )=1209.185 E(ELEC)=-26705.420 | | E(HARM)=0.000 E(CDIH)=2.952 E(NOE )=3.583 E(SANI)=87.171 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-22532.696 grad(E)=1.083 E(BOND)=577.496 E(ANGL)=206.910 | | E(DIHE)=1985.365 E(IMPR)=102.195 E(VDW )=1212.109 E(ELEC)=-26710.431 | | E(HARM)=0.000 E(CDIH)=2.981 E(NOE )=3.555 E(SANI)=87.125 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-22531.928 grad(E)=4.586 E(BOND)=577.851 E(ANGL)=206.460 | | E(DIHE)=1985.330 E(IMPR)=104.991 E(VDW )=1215.760 E(ELEC)=-26715.937 | | E(HARM)=0.000 E(CDIH)=3.009 E(NOE )=3.523 E(SANI)=87.086 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-22533.490 grad(E)=1.842 E(BOND)=577.534 E(ANGL)=206.591 | | E(DIHE)=1985.348 E(IMPR)=102.502 E(VDW )=1213.614 E(ELEC)=-26712.720 | | E(HARM)=0.000 E(CDIH)=2.992 E(NOE )=3.541 E(SANI)=87.108 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0000 ----------------------- | Etotal =-22534.710 grad(E)=1.137 E(BOND)=577.575 E(ANGL)=206.315 | | E(DIHE)=1985.359 E(IMPR)=102.188 E(VDW )=1215.132 E(ELEC)=-26714.897 | | E(HARM)=0.000 E(CDIH)=3.002 E(NOE )=3.530 E(SANI)=87.086 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-22535.202 grad(E)=1.089 E(BOND)=577.839 E(ANGL)=206.279 | | E(DIHE)=1985.378 E(IMPR)=102.217 E(VDW )=1216.910 E(ELEC)=-26717.419 | | E(HARM)=0.000 E(CDIH)=3.015 E(NOE )=3.517 E(SANI)=87.062 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0001 ----------------------- | Etotal =-22536.156 grad(E)=0.902 E(BOND)=577.773 E(ANGL)=206.079 | | E(DIHE)=1985.371 E(IMPR)=102.084 E(VDW )=1217.988 E(ELEC)=-26719.015 | | E(HARM)=0.000 E(CDIH)=3.009 E(NOE )=3.513 E(SANI)=87.042 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-22537.115 grad(E)=1.408 E(BOND)=577.934 E(ANGL)=205.964 | | E(DIHE)=1985.361 E(IMPR)=102.385 E(VDW )=1220.644 E(ELEC)=-26722.899 | | E(HARM)=0.000 E(CDIH)=2.996 E(NOE )=3.504 E(SANI)=86.996 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0001 ----------------------- | Etotal =-22538.285 grad(E)=2.105 E(BOND)=578.596 E(ANGL)=206.151 | | E(DIHE)=1985.289 E(IMPR)=102.662 E(VDW )=1224.375 E(ELEC)=-26728.748 | | E(HARM)=0.000 E(CDIH)=3.001 E(NOE )=3.495 E(SANI)=86.893 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-22538.493 grad(E)=1.487 E(BOND)=578.332 E(ANGL)=206.017 | | E(DIHE)=1985.308 E(IMPR)=102.220 E(VDW )=1223.320 E(ELEC)=-26727.109 | | E(HARM)=0.000 E(CDIH)=3.000 E(NOE )=3.498 E(SANI)=86.921 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-22538.782 grad(E)=2.981 E(BOND)=578.927 E(ANGL)=206.055 | | E(DIHE)=1985.236 E(IMPR)=103.153 E(VDW )=1225.994 E(ELEC)=-26731.488 | | E(HARM)=0.000 E(CDIH)=3.030 E(NOE )=3.491 E(SANI)=86.821 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-22539.263 grad(E)=1.564 E(BOND)=578.617 E(ANGL)=205.990 | | E(DIHE)=1985.267 E(IMPR)=102.234 E(VDW )=1224.807 E(ELEC)=-26729.553 | | E(HARM)=0.000 E(CDIH)=3.016 E(NOE )=3.493 E(SANI)=86.865 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0000 ----------------------- | Etotal =-22540.504 grad(E)=1.068 E(BOND)=578.952 E(ANGL)=205.910 | | E(DIHE)=1985.184 E(IMPR)=101.924 E(VDW )=1226.295 E(ELEC)=-26732.100 | | E(HARM)=0.000 E(CDIH)=3.045 E(NOE )=3.488 E(SANI)=86.798 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-22541.251 grad(E)=1.051 E(BOND)=579.809 E(ANGL)=206.152 | | E(DIHE)=1985.058 E(IMPR)=101.922 E(VDW )=1228.688 E(ELEC)=-26736.146 | | E(HARM)=0.000 E(CDIH)=3.093 E(NOE )=3.481 E(SANI)=86.692 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0001 ----------------------- | Etotal =-22542.427 grad(E)=0.926 E(BOND)=580.144 E(ANGL)=205.933 | | E(DIHE)=1985.047 E(IMPR)=101.862 E(VDW )=1230.291 E(ELEC)=-26738.920 | | E(HARM)=0.000 E(CDIH)=3.117 E(NOE )=3.471 E(SANI)=86.628 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-22542.636 grad(E)=1.305 E(BOND)=580.475 E(ANGL)=205.932 | | E(DIHE)=1985.042 E(IMPR)=102.095 E(VDW )=1231.320 E(ELEC)=-26740.684 | | E(HARM)=0.000 E(CDIH)=3.133 E(NOE )=3.464 E(SANI)=86.588 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-22543.001 grad(E)=2.566 E(BOND)=581.165 E(ANGL)=206.029 | | E(DIHE)=1985.043 E(IMPR)=102.674 E(VDW )=1233.954 E(ELEC)=-26744.962 | | E(HARM)=0.000 E(CDIH)=3.147 E(NOE )=3.445 E(SANI)=86.505 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-22543.433 grad(E)=1.404 E(BOND)=580.798 E(ANGL)=205.906 | | E(DIHE)=1985.041 E(IMPR)=102.004 E(VDW )=1232.830 E(ELEC)=-26743.146 | | E(HARM)=0.000 E(CDIH)=3.141 E(NOE )=3.453 E(SANI)=86.540 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0000 ----------------------- | Etotal =-22544.076 grad(E)=1.305 E(BOND)=580.937 E(ANGL)=205.873 | | E(DIHE)=1985.053 E(IMPR)=102.010 E(VDW )=1234.339 E(ELEC)=-26745.361 | | E(HARM)=0.000 E(CDIH)=3.140 E(NOE )=3.443 E(SANI)=86.491 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-22544.101 grad(E)=1.087 E(BOND)=580.902 E(ANGL)=205.864 | | E(DIHE)=1985.051 E(IMPR)=101.908 E(VDW )=1234.094 E(ELEC)=-26745.003 | | E(HARM)=0.000 E(CDIH)=3.140 E(NOE )=3.445 E(SANI)=86.499 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0000 ----------------------- | Etotal =-22544.782 grad(E)=0.889 E(BOND)=580.742 E(ANGL)=205.746 | | E(DIHE)=1985.024 E(IMPR)=101.768 E(VDW )=1234.820 E(ELEC)=-26745.938 | | E(HARM)=0.000 E(CDIH)=3.132 E(NOE )=3.440 E(SANI)=86.484 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-22545.775 grad(E)=0.989 E(BOND)=580.615 E(ANGL)=205.830 | | E(DIHE)=1984.943 E(IMPR)=101.667 E(VDW )=1237.281 E(ELEC)=-26749.076 | | E(HARM)=0.000 E(CDIH)=3.105 E(NOE )=3.424 E(SANI)=86.436 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22546.920 grad(E)=2.261 E(BOND)=580.174 E(ANGL)=205.514 | | E(DIHE)=1984.950 E(IMPR)=102.109 E(VDW )=1239.833 E(ELEC)=-26752.411 | | E(HARM)=0.000 E(CDIH)=3.101 E(NOE )=3.413 E(SANI)=86.397 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-22546.950 grad(E)=1.953 E(BOND)=580.199 E(ANGL)=205.518 | | E(DIHE)=1984.948 E(IMPR)=101.938 E(VDW )=1239.479 E(ELEC)=-26751.952 | | E(HARM)=0.000 E(CDIH)=3.101 E(NOE )=3.415 E(SANI)=86.402 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0000 ----------------------- | Etotal =-22548.091 grad(E)=1.107 E(BOND)=580.097 E(ANGL)=205.551 | | E(DIHE)=1984.960 E(IMPR)=101.565 E(VDW )=1241.716 E(ELEC)=-26754.852 | | E(HARM)=0.000 E(CDIH)=3.102 E(NOE )=3.408 E(SANI)=86.360 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-22548.092 grad(E)=1.077 E(BOND)=580.094 E(ANGL)=205.544 | | E(DIHE)=1984.960 E(IMPR)=101.556 E(VDW )=1241.652 E(ELEC)=-26754.769 | | E(HARM)=0.000 E(CDIH)=3.102 E(NOE )=3.408 E(SANI)=86.361 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0000 ----------------------- | Etotal =-22548.682 grad(E)=0.925 E(BOND)=579.981 E(ANGL)=205.432 | | E(DIHE)=1984.953 E(IMPR)=101.444 E(VDW )=1242.283 E(ELEC)=-26755.624 | | E(HARM)=0.000 E(CDIH)=3.103 E(NOE )=3.409 E(SANI)=86.338 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-22549.823 grad(E)=1.303 E(BOND)=579.835 E(ANGL)=205.325 | | E(DIHE)=1984.928 E(IMPR)=101.610 E(VDW )=1245.044 E(ELEC)=-26759.320 | | E(HARM)=0.000 E(CDIH)=3.107 E(NOE )=3.411 E(SANI)=86.237 | ------------------------------------------------------------------------------- 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: 5881 atoms have been selected out of 5881 SELRPN: 5881 atoms have been selected out of 5881 IGROup> end CNSsolve> CNSsolve> {* -- final minimization: -- *} CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 17619 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10651 exclusions and 5857 interactions(1-4) NBONDS: found 813218 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16908.006 grad(E)=15.453 E(BOND)=579.835 E(ANGL)=205.325 | | E(DIHE)=2646.570 E(IMPR)=101.610 E(VDW )=6225.218 E(ELEC)=-26759.320 | | E(HARM)=0.000 E(CDIH)=3.107 E(NOE )=3.411 E(SANI)=86.237 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16923.391 grad(E)=15.303 E(BOND)=580.172 E(ANGL)=206.015 | | E(DIHE)=2646.490 E(IMPR)=101.601 E(VDW )=6206.066 E(ELEC)=-26756.482 | | E(HARM)=0.000 E(CDIH)=3.106 E(NOE )=3.411 E(SANI)=86.231 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-17055.082 grad(E)=14.086 E(BOND)=585.820 E(ANGL)=214.569 | | E(DIHE)=2645.785 E(IMPR)=102.060 E(VDW )=6034.929 E(ELEC)=-26730.924 | | E(HARM)=0.000 E(CDIH)=3.091 E(NOE )=3.408 E(SANI)=86.179 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17707.998 grad(E)=19.602 E(BOND)=901.109 E(ANGL)=532.050 | | E(DIHE)=2640.014 E(IMPR)=159.972 E(VDW )=4439.358 E(ELEC)=-26473.039 | | E(HARM)=0.000 E(CDIH)=3.138 E(NOE )=3.575 E(SANI)=85.824 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17590.896 grad(E)=64.857 E(BOND)=1397.108 E(ANGL)=557.474 | | E(DIHE)=2643.184 E(IMPR)=981.045 E(VDW )=2857.734 E(ELEC)=-26120.258 | | E(HARM)=0.000 E(CDIH)=2.814 E(NOE )=3.886 E(SANI)=86.116 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =-18061.262 grad(E)=28.746 E(BOND)=1072.645 E(ANGL)=502.198 | | E(DIHE)=2641.192 E(IMPR)=254.867 E(VDW )=3688.526 E(ELEC)=-26313.173 | | E(HARM)=0.000 E(CDIH)=2.860 E(NOE )=3.701 E(SANI)=85.921 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-18364.161 grad(E)=29.288 E(BOND)=1269.397 E(ANGL)=473.583 | | E(DIHE)=2644.852 E(IMPR)=302.207 E(VDW )=2999.820 E(ELEC)=-26146.863 | | E(HARM)=0.000 E(CDIH)=2.863 E(NOE )=3.862 E(SANI)=86.117 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-18369.881 grad(E)=25.560 E(BOND)=1240.484 E(ANGL)=470.501 | | E(DIHE)=2644.369 E(IMPR)=269.332 E(VDW )=3079.432 E(ELEC)=-26166.781 | | E(HARM)=0.000 E(CDIH)=2.849 E(NOE )=3.842 E(SANI)=86.090 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-18707.097 grad(E)=15.538 E(BOND)=1341.277 E(ANGL)=464.766 | | E(DIHE)=2645.880 E(IMPR)=165.015 E(VDW )=2635.653 E(ELEC)=-26052.898 | | E(HARM)=0.000 E(CDIH)=3.017 E(NOE )=3.980 E(SANI)=86.213 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-18769.838 grad(E)=19.369 E(BOND)=1425.114 E(ANGL)=492.053 | | E(DIHE)=2646.997 E(IMPR)=193.010 E(VDW )=2358.037 E(ELEC)=-25978.601 | | E(HARM)=0.000 E(CDIH)=3.159 E(NOE )=4.081 E(SANI)=86.313 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-19158.835 grad(E)=15.463 E(BOND)=1363.153 E(ANGL)=477.444 | | E(DIHE)=2645.477 E(IMPR)=176.952 E(VDW )=1956.625 E(ELEC)=-25872.411 | | E(HARM)=0.000 E(CDIH)=3.385 E(NOE )=4.257 E(SANI)=86.284 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-19523.508 grad(E)=24.826 E(BOND)=1334.228 E(ANGL)=705.684 | | E(DIHE)=2643.251 E(IMPR)=232.437 E(VDW )=1096.703 E(ELEC)=-25631.892 | | E(HARM)=0.000 E(CDIH)=4.870 E(NOE )=4.740 E(SANI)=86.472 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-18303.486 grad(E)=104.580 E(BOND)=1197.870 E(ANGL)=1055.083 | | E(DIHE)=2642.701 E(IMPR)=1943.581 E(VDW )=-20.139 E(ELEC)=-25220.591 | | E(HARM)=0.000 E(CDIH)=5.068 E(NOE )=5.561 E(SANI)=87.379 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-19723.035 grad(E)=25.483 E(BOND)=1276.626 E(ANGL)=768.703 | | E(DIHE)=2642.840 E(IMPR)=224.466 E(VDW )=791.314 E(ELEC)=-25523.465 | | E(HARM)=0.000 E(CDIH)=4.883 E(NOE )=4.932 E(SANI)=86.665 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-20062.339 grad(E)=19.677 E(BOND)=1177.164 E(ANGL)=742.375 | | E(DIHE)=2642.160 E(IMPR)=188.732 E(VDW )=486.391 E(ELEC)=-25395.441 | | E(HARM)=0.000 E(CDIH)=4.234 E(NOE )=5.119 E(SANI)=86.927 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-20439.868 grad(E)=25.511 E(BOND)=1051.759 E(ANGL)=792.350 | | E(DIHE)=2641.856 E(IMPR)=307.541 E(VDW )=-267.239 E(ELEC)=-25062.702 | | E(HARM)=0.000 E(CDIH)=3.083 E(NOE )=5.686 E(SANI)=87.798 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-20831.013 grad(E)=33.696 E(BOND)=1003.008 E(ANGL)=756.535 | | E(DIHE)=2641.154 E(IMPR)=383.557 E(VDW )=-1123.229 E(ELEC)=-24590.803 | | E(HARM)=0.000 E(CDIH)=3.015 E(NOE )=6.444 E(SANI)=89.307 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20924.256 grad(E)=22.297 E(BOND)=975.475 E(ANGL)=741.068 | | E(DIHE)=2641.220 E(IMPR)=228.682 E(VDW )=-875.710 E(ELEC)=-24733.013 | | E(HARM)=0.000 E(CDIH)=3.022 E(NOE )=6.194 E(SANI)=88.806 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-20981.280 grad(E)=48.485 E(BOND)=940.810 E(ANGL)=654.564 | | E(DIHE)=2641.208 E(IMPR)=502.287 E(VDW )=-1349.301 E(ELEC)=-24470.866 | | E(HARM)=0.000 E(CDIH)=4.076 E(NOE )=6.536 E(SANI)=89.405 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21126.255 grad(E)=24.576 E(BOND)=940.507 E(ANGL)=673.755 | | E(DIHE)=2640.941 E(IMPR)=246.218 E(VDW )=-1134.988 E(ELEC)=-24591.680 | | E(HARM)=0.000 E(CDIH)=3.516 E(NOE )=6.370 E(SANI)=89.107 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-21372.910 grad(E)=11.027 E(BOND)=909.330 E(ANGL)=630.193 | | E(DIHE)=2642.390 E(IMPR)=170.881 E(VDW )=-1371.566 E(ELEC)=-24454.609 | | E(HARM)=0.000 E(CDIH)=4.594 E(NOE )=6.500 E(SANI)=89.379 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21385.771 grad(E)=11.869 E(BOND)=911.651 E(ANGL)=633.804 | | E(DIHE)=2642.985 E(IMPR)=177.553 E(VDW )=-1437.109 E(ELEC)=-24415.654 | | E(HARM)=0.000 E(CDIH)=4.983 E(NOE )=6.541 E(SANI)=89.474 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-21485.655 grad(E)=10.056 E(BOND)=882.535 E(ANGL)=616.166 | | E(DIHE)=2642.420 E(IMPR)=164.058 E(VDW )=-1504.705 E(ELEC)=-24386.992 | | E(HARM)=0.000 E(CDIH)=4.868 E(NOE )=6.507 E(SANI)=89.490 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21611.844 grad(E)=16.598 E(BOND)=831.452 E(ANGL)=611.089 | | E(DIHE)=2641.764 E(IMPR)=204.160 E(VDW )=-1698.422 E(ELEC)=-24302.581 | | E(HARM)=0.000 E(CDIH)=4.605 E(NOE )=6.433 E(SANI)=89.655 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21616.584 grad(E)=41.229 E(BOND)=797.223 E(ANGL)=626.431 | | E(DIHE)=2640.026 E(IMPR)=406.350 E(VDW )=-1986.957 E(ELEC)=-24200.286 | | E(HARM)=0.000 E(CDIH)=4.142 E(NOE )=6.303 E(SANI)=90.184 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21725.728 grad(E)=19.489 E(BOND)=806.396 E(ANGL)=609.650 | | E(DIHE)=2640.811 E(IMPR)=213.671 E(VDW )=-1845.662 E(ELEC)=-24251.188 | | E(HARM)=0.000 E(CDIH)=4.348 E(NOE )=6.360 E(SANI)=89.887 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21889.699 grad(E)=13.501 E(BOND)=780.482 E(ANGL)=587.618 | | E(DIHE)=2640.244 E(IMPR)=188.240 E(VDW )=-1976.511 E(ELEC)=-24210.419 | | E(HARM)=0.000 E(CDIH)=4.143 E(NOE )=6.254 E(SANI)=90.250 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21930.084 grad(E)=17.242 E(BOND)=773.156 E(ANGL)=584.477 | | E(DIHE)=2639.914 E(IMPR)=226.532 E(VDW )=-2077.092 E(ELEC)=-24177.850 | | E(HARM)=0.000 E(CDIH)=4.005 E(NOE )=6.183 E(SANI)=90.590 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-22136.813 grad(E)=10.944 E(BOND)=766.929 E(ANGL)=549.940 | | E(DIHE)=2640.160 E(IMPR)=178.597 E(VDW )=-2234.926 E(ELEC)=-24138.922 | | E(HARM)=0.000 E(CDIH)=4.121 E(NOE )=6.061 E(SANI)=91.226 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-22155.484 grad(E)=13.036 E(BOND)=775.834 E(ANGL)=548.594 | | E(DIHE)=2640.525 E(IMPR)=196.561 E(VDW )=-2295.490 E(ELEC)=-24123.217 | | E(HARM)=0.000 E(CDIH)=4.173 E(NOE )=6.025 E(SANI)=91.512 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-22245.256 grad(E)=24.924 E(BOND)=777.772 E(ANGL)=510.826 | | E(DIHE)=2639.281 E(IMPR)=250.421 E(VDW )=-2418.448 E(ELEC)=-24107.580 | | E(HARM)=0.000 E(CDIH)=4.715 E(NOE )=5.963 E(SANI)=91.795 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-22252.738 grad(E)=19.564 E(BOND)=774.605 E(ANGL)=515.533 | | E(DIHE)=2639.513 E(IMPR)=218.650 E(VDW )=-2392.345 E(ELEC)=-24110.976 | | E(HARM)=0.000 E(CDIH)=4.581 E(NOE )=5.975 E(SANI)=91.727 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-22381.645 grad(E)=10.513 E(BOND)=783.154 E(ANGL)=493.845 | | E(DIHE)=2638.878 E(IMPR)=176.823 E(VDW )=-2469.491 E(ELEC)=-24107.836 | | E(HARM)=0.000 E(CDIH)=5.130 E(NOE )=5.916 E(SANI)=91.937 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22396.476 grad(E)=10.983 E(BOND)=795.634 E(ANGL)=494.631 | | E(DIHE)=2638.722 E(IMPR)=181.645 E(VDW )=-2504.152 E(ELEC)=-24106.354 | | E(HARM)=0.000 E(CDIH)=5.444 E(NOE )=5.893 E(SANI)=92.062 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-22481.391 grad(E)=9.075 E(BOND)=784.130 E(ANGL)=485.232 | | E(DIHE)=2638.375 E(IMPR)=171.318 E(VDW )=-2568.984 E(ELEC)=-24094.565 | | E(HARM)=0.000 E(CDIH)=5.186 E(NOE )=5.855 E(SANI)=92.062 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-22566.467 grad(E)=15.992 E(BOND)=777.009 E(ANGL)=496.861 | | E(DIHE)=2637.745 E(IMPR)=206.518 E(VDW )=-2721.074 E(ELEC)=-24066.072 | | E(HARM)=0.000 E(CDIH)=4.650 E(NOE )=5.771 E(SANI)=92.126 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-22641.753 grad(E)=22.696 E(BOND)=846.290 E(ANGL)=581.711 | | E(DIHE)=2636.650 E(IMPR)=222.685 E(VDW )=-3027.683 E(ELEC)=-24004.747 | | E(HARM)=0.000 E(CDIH)=4.847 E(NOE )=5.651 E(SANI)=92.843 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-22675.615 grad(E)=13.440 E(BOND)=812.918 E(ANGL)=540.215 | | E(DIHE)=2636.985 E(IMPR)=179.730 E(VDW )=-2921.784 E(ELEC)=-24026.670 | | E(HARM)=0.000 E(CDIH)=4.761 E(NOE )=5.687 E(SANI)=92.543 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-22780.484 grad(E)=10.896 E(BOND)=806.207 E(ANGL)=538.566 | | E(DIHE)=2637.228 E(IMPR)=169.829 E(VDW )=-3047.953 E(ELEC)=-23987.365 | | E(HARM)=0.000 E(CDIH)=4.657 E(NOE )=5.650 E(SANI)=92.695 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-22796.348 grad(E)=15.275 E(BOND)=807.384 E(ANGL)=543.939 | | E(DIHE)=2637.450 E(IMPR)=194.922 E(VDW )=-3117.998 E(ELEC)=-23965.081 | | E(HARM)=0.000 E(CDIH)=4.607 E(NOE )=5.634 E(SANI)=92.796 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-22928.161 grad(E)=18.418 E(BOND)=809.027 E(ANGL)=533.250 | | E(DIHE)=2637.900 E(IMPR)=206.989 E(VDW )=-3326.852 E(ELEC)=-23892.040 | | E(HARM)=0.000 E(CDIH)=4.822 E(NOE )=5.629 E(SANI)=93.115 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22929.336 grad(E)=20.244 E(BOND)=810.866 E(ANGL)=534.129 | | E(DIHE)=2637.964 E(IMPR)=216.481 E(VDW )=-3347.915 E(ELEC)=-23884.490 | | E(HARM)=0.000 E(CDIH)=4.847 E(NOE )=5.630 E(SANI)=93.152 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0000 ----------------------- | Etotal =-23108.447 grad(E)=10.998 E(BOND)=844.385 E(ANGL)=532.077 | | E(DIHE)=2637.486 E(IMPR)=169.806 E(VDW )=-3598.412 E(ELEC)=-23798.694 | | E(HARM)=0.000 E(CDIH)=5.495 E(NOE )=5.676 E(SANI)=93.735 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-23132.770 grad(E)=13.018 E(BOND)=873.891 E(ANGL)=545.022 | | E(DIHE)=2637.353 E(IMPR)=183.106 E(VDW )=-3724.311 E(ELEC)=-23753.498 | | E(HARM)=0.000 E(CDIH)=5.870 E(NOE )=5.713 E(SANI)=94.083 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0001 ----------------------- | Etotal =-23279.576 grad(E)=10.208 E(BOND)=861.572 E(ANGL)=527.658 | | E(DIHE)=2636.787 E(IMPR)=172.115 E(VDW )=-3888.465 E(ELEC)=-23695.052 | | E(HARM)=0.000 E(CDIH)=5.741 E(NOE )=5.792 E(SANI)=94.276 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-23464.886 grad(E)=12.481 E(BOND)=880.062 E(ANGL)=574.791 | | E(DIHE)=2636.228 E(IMPR)=201.859 E(VDW )=-4341.670 E(ELEC)=-23522.879 | | E(HARM)=0.000 E(CDIH)=5.547 E(NOE )=6.109 E(SANI)=95.068 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-23582.878 grad(E)=28.817 E(BOND)=854.174 E(ANGL)=655.264 | | E(DIHE)=2634.439 E(IMPR)=365.579 E(VDW )=-4902.781 E(ELEC)=-23298.840 | | E(HARM)=0.000 E(CDIH)=5.752 E(NOE )=6.529 E(SANI)=97.006 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-23653.930 grad(E)=17.266 E(BOND)=848.761 E(ANGL)=601.828 | | E(DIHE)=2634.587 E(IMPR)=233.560 E(VDW )=-4696.710 E(ELEC)=-23384.167 | | E(HARM)=0.000 E(CDIH)=5.648 E(NOE )=6.352 E(SANI)=96.210 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0001 ----------------------- | Etotal =-23736.297 grad(E)=29.687 E(BOND)=832.136 E(ANGL)=645.564 | | E(DIHE)=2635.094 E(IMPR)=319.107 E(VDW )=-5038.263 E(ELEC)=-23240.442 | | E(HARM)=0.000 E(CDIH)=6.130 E(NOE )=6.643 E(SANI)=97.733 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-23774.773 grad(E)=17.996 E(BOND)=831.790 E(ANGL)=622.307 | | E(DIHE)=2634.749 E(IMPR)=236.855 E(VDW )=-4917.752 E(ELEC)=-23292.355 | | E(HARM)=0.000 E(CDIH)=5.942 E(NOE )=6.531 E(SANI)=97.159 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0000 ----------------------- | Etotal =-23928.156 grad(E)=11.347 E(BOND)=813.291 E(ANGL)=630.284 | | E(DIHE)=2634.792 E(IMPR)=211.806 E(VDW )=-5131.484 E(ELEC)=-23198.194 | | E(HARM)=0.000 E(CDIH)=6.388 E(NOE )=6.747 E(SANI)=98.215 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-23940.117 grad(E)=14.040 E(BOND)=812.302 E(ANGL)=638.581 | | E(DIHE)=2634.860 E(IMPR)=233.313 E(VDW )=-5207.602 E(ELEC)=-23163.590 | | E(HARM)=0.000 E(CDIH)=6.567 E(NOE )=6.831 E(SANI)=98.623 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-24103.813 grad(E)=10.077 E(BOND)=781.917 E(ANGL)=618.847 | | E(DIHE)=2634.736 E(IMPR)=207.185 E(VDW )=-5379.079 E(ELEC)=-23080.731 | | E(HARM)=0.000 E(CDIH)=6.834 E(NOE )=7.083 E(SANI)=99.394 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-24210.610 grad(E)=13.083 E(BOND)=777.954 E(ANGL)=628.993 | | E(DIHE)=2635.506 E(IMPR)=227.072 E(VDW )=-5654.889 E(ELEC)=-22940.944 | | E(HARM)=0.000 E(CDIH)=7.324 E(NOE )=7.552 E(SANI)=100.823 | ------------------------------------------------------------------------------- NBONDS: found 806342 intra-atom interactions --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-24138.739 grad(E)=40.673 E(BOND)=786.156 E(ANGL)=665.085 | | E(DIHE)=2634.724 E(IMPR)=452.245 E(VDW )=-6069.749 E(ELEC)=-22727.496 | | E(HARM)=0.000 E(CDIH)=8.760 E(NOE )=8.411 E(SANI)=103.127 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-24313.739 grad(E)=16.183 E(BOND)=765.689 E(ANGL)=624.914 | | E(DIHE)=2634.982 E(IMPR)=232.221 E(VDW )=-5840.507 E(ELEC)=-22848.573 | | E(HARM)=0.000 E(CDIH)=7.875 E(NOE )=7.905 E(SANI)=101.755 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0000 ----------------------- | Etotal =-24456.285 grad(E)=10.514 E(BOND)=739.533 E(ANGL)=622.767 | | E(DIHE)=2634.922 E(IMPR)=203.969 E(VDW )=-6025.210 E(ELEC)=-22750.642 | | E(HARM)=0.000 E(CDIH)=7.793 E(NOE )=8.338 E(SANI)=102.245 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-24481.077 grad(E)=13.721 E(BOND)=736.807 E(ANGL)=638.095 | | E(DIHE)=2635.186 E(IMPR)=216.655 E(VDW )=-6137.278 E(ELEC)=-22689.530 | | E(HARM)=0.000 E(CDIH)=7.754 E(NOE )=8.627 E(SANI)=102.607 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-24534.151 grad(E)=24.038 E(BOND)=731.607 E(ANGL)=649.233 | | E(DIHE)=2637.037 E(IMPR)=258.801 E(VDW )=-6362.885 E(ELEC)=-22568.399 | | E(HARM)=0.000 E(CDIH)=7.961 E(NOE )=9.197 E(SANI)=103.299 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-24558.453 grad(E)=14.652 E(BOND)=730.387 E(ANGL)=641.081 | | E(DIHE)=2636.307 E(IMPR)=208.725 E(VDW )=-6282.946 E(ELEC)=-22611.905 | | E(HARM)=0.000 E(CDIH)=7.882 E(NOE )=8.985 E(SANI)=103.031 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0000 ----------------------- | Etotal =-24665.945 grad(E)=10.235 E(BOND)=724.979 E(ANGL)=623.261 | | E(DIHE)=2637.180 E(IMPR)=199.921 E(VDW )=-6440.081 E(ELEC)=-22532.767 | | E(HARM)=0.000 E(CDIH)=8.553 E(NOE )=9.330 E(SANI)=103.680 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-24685.018 grad(E)=14.041 E(BOND)=727.292 E(ANGL)=618.845 | | E(DIHE)=2637.808 E(IMPR)=227.769 E(VDW )=-6536.742 E(ELEC)=-22482.710 | | E(HARM)=0.000 E(CDIH)=9.034 E(NOE )=9.560 E(SANI)=104.126 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-24841.829 grad(E)=8.115 E(BOND)=740.138 E(ANGL)=604.405 | | E(DIHE)=2639.652 E(IMPR)=193.408 E(VDW )=-6782.632 E(ELEC)=-22362.221 | | E(HARM)=0.000 E(CDIH)=10.115 E(NOE )=10.097 E(SANI)=105.209 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-24866.483 grad(E)=9.849 E(BOND)=761.239 E(ANGL)=612.457 | | E(DIHE)=2640.935 E(IMPR)=203.970 E(VDW )=-6920.137 E(ELEC)=-22292.118 | | E(HARM)=0.000 E(CDIH)=10.833 E(NOE )=10.434 E(SANI)=105.904 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-25003.141 grad(E)=7.878 E(BOND)=767.480 E(ANGL)=602.280 | | E(DIHE)=2642.166 E(IMPR)=195.687 E(VDW )=-7137.295 E(ELEC)=-22201.025 | | E(HARM)=0.000 E(CDIH)=10.199 E(NOE )=10.786 E(SANI)=106.581 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-25059.122 grad(E)=12.572 E(BOND)=807.906 E(ANGL)=627.334 | | E(DIHE)=2644.172 E(IMPR)=208.339 E(VDW )=-7380.063 E(ELEC)=-22095.101 | | E(HARM)=0.000 E(CDIH)=9.604 E(NOE )=11.230 E(SANI)=107.457 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-24677.993 grad(E)=57.980 E(BOND)=890.090 E(ANGL)=709.806 | | E(DIHE)=2647.497 E(IMPR)=683.857 E(VDW )=-7835.523 E(ELEC)=-21903.825 | | E(HARM)=0.000 E(CDIH)=9.217 E(NOE )=12.035 E(SANI)=108.852 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-25106.773 grad(E)=11.866 E(BOND)=820.461 E(ANGL)=639.488 | | E(DIHE)=2644.892 E(IMPR)=203.514 E(VDW )=-7495.863 E(ELEC)=-22047.928 | | E(HARM)=0.000 E(CDIH)=9.491 E(NOE )=11.415 E(SANI)=107.757 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0000 ----------------------- | Etotal =-25178.090 grad(E)=8.684 E(BOND)=822.668 E(ANGL)=640.298 | | E(DIHE)=2645.125 E(IMPR)=195.210 E(VDW )=-7603.399 E(ELEC)=-22007.310 | | E(HARM)=0.000 E(CDIH)=9.753 E(NOE )=11.549 E(SANI)=108.017 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-25233.582 grad(E)=11.064 E(BOND)=843.509 E(ANGL)=666.521 | | E(DIHE)=2645.948 E(IMPR)=214.427 E(VDW )=-7806.381 E(ELEC)=-21928.388 | | E(HARM)=0.000 E(CDIH)=10.330 E(NOE )=11.831 E(SANI)=108.622 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-25263.779 grad(E)=19.836 E(BOND)=891.770 E(ANGL)=697.533 | | E(DIHE)=2646.812 E(IMPR)=259.203 E(VDW )=-8068.383 E(ELEC)=-21824.713 | | E(HARM)=0.000 E(CDIH)=12.006 E(NOE )=12.101 E(SANI)=109.892 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-25298.716 grad(E)=10.347 E(BOND)=865.788 E(ANGL)=675.248 | | E(DIHE)=2646.328 E(IMPR)=209.289 E(VDW )=-7959.427 E(ELEC)=-21868.523 | | E(HARM)=0.000 E(CDIH)=11.264 E(NOE )=11.982 E(SANI)=109.334 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-25354.857 grad(E)=9.518 E(BOND)=870.182 E(ANGL)=681.038 | | E(DIHE)=2647.500 E(IMPR)=216.212 E(VDW )=-8085.643 E(ELEC)=-21816.989 | | E(HARM)=0.000 E(CDIH)=10.962 E(NOE )=12.116 E(SANI)=109.765 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-25355.125 grad(E)=10.153 E(BOND)=870.944 E(ANGL)=682.012 | | E(DIHE)=2647.597 E(IMPR)=219.440 E(VDW )=-8094.800 E(ELEC)=-21813.183 | | E(HARM)=0.000 E(CDIH)=10.940 E(NOE )=12.127 E(SANI)=109.798 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-25434.417 grad(E)=6.716 E(BOND)=875.790 E(ANGL)=678.065 | | E(DIHE)=2648.937 E(IMPR)=205.777 E(VDW )=-8215.314 E(ELEC)=-21760.735 | | E(HARM)=0.000 E(CDIH)=10.571 E(NOE )=12.217 E(SANI)=110.275 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-25449.967 grad(E)=9.005 E(BOND)=886.990 E(ANGL)=685.191 | | E(DIHE)=2650.043 E(IMPR)=214.541 E(VDW )=-8294.789 E(ELEC)=-21725.198 | | E(HARM)=0.000 E(CDIH)=10.341 E(NOE )=12.289 E(SANI)=110.625 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-25467.455 grad(E)=23.213 E(BOND)=883.686 E(ANGL)=681.845 | | E(DIHE)=2650.360 E(IMPR)=279.195 E(VDW )=-8440.178 E(ELEC)=-21656.536 | | E(HARM)=0.000 E(CDIH)=10.728 E(NOE )=12.374 E(SANI)=111.070 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-25491.707 grad(E)=12.651 E(BOND)=882.862 E(ANGL)=680.662 | | E(DIHE)=2650.182 E(IMPR)=225.125 E(VDW )=-8378.010 E(ELEC)=-21686.273 | | E(HARM)=0.000 E(CDIH)=10.548 E(NOE )=12.334 E(SANI)=110.862 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0000 ----------------------- | Etotal =-25558.470 grad(E)=8.341 E(BOND)=871.669 E(ANGL)=677.652 | | E(DIHE)=2650.347 E(IMPR)=211.478 E(VDW )=-8456.955 E(ELEC)=-21646.888 | | E(HARM)=0.000 E(CDIH)=10.869 E(NOE )=12.381 E(SANI)=110.978 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-25595.954 grad(E)=8.399 E(BOND)=867.960 E(ANGL)=690.129 | | E(DIHE)=2650.978 E(IMPR)=218.518 E(VDW )=-8570.482 E(ELEC)=-21588.176 | | E(HARM)=0.000 E(CDIH)=11.423 E(NOE )=12.467 E(SANI)=111.228 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-25649.589 grad(E)=8.359 E(BOND)=846.971 E(ANGL)=687.674 | | E(DIHE)=2651.612 E(IMPR)=213.047 E(VDW )=-8639.833 E(ELEC)=-21544.385 | | E(HARM)=0.000 E(CDIH)=11.740 E(NOE )=12.506 E(SANI)=111.080 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-25651.139 grad(E)=9.879 E(BOND)=843.882 E(ANGL)=688.653 | | E(DIHE)=2651.753 E(IMPR)=218.210 E(VDW )=-8653.418 E(ELEC)=-21535.595 | | E(HARM)=0.000 E(CDIH)=11.805 E(NOE )=12.515 E(SANI)=111.056 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-25703.667 grad(E)=9.989 E(BOND)=827.252 E(ANGL)=677.575 | | E(DIHE)=2652.017 E(IMPR)=216.116 E(VDW )=-8730.561 E(ELEC)=-21482.184 | | E(HARM)=0.000 E(CDIH)=12.617 E(NOE )=12.474 E(SANI)=111.027 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-25703.789 grad(E)=9.507 E(BOND)=827.615 E(ANGL)=677.574 | | E(DIHE)=2651.997 E(IMPR)=214.695 E(VDW )=-8727.123 E(ELEC)=-21484.628 | | E(HARM)=0.000 E(CDIH)=12.578 E(NOE )=12.475 E(SANI)=111.026 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0001 ----------------------- | Etotal =-25756.680 grad(E)=6.743 E(BOND)=808.136 E(ANGL)=673.180 | | E(DIHE)=2652.710 E(IMPR)=201.502 E(VDW )=-8789.145 E(ELEC)=-21438.358 | | E(HARM)=0.000 E(CDIH)=12.142 E(NOE )=12.457 E(SANI)=110.697 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-25757.953 grad(E)=7.697 E(BOND)=805.849 E(ANGL)=673.837 | | E(DIHE)=2652.863 E(IMPR)=204.353 E(VDW )=-8800.024 E(ELEC)=-21429.999 | | E(HARM)=0.000 E(CDIH)=12.069 E(NOE )=12.455 E(SANI)=110.644 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0001 ----------------------- | Etotal =-25811.392 grad(E)=8.434 E(BOND)=788.331 E(ANGL)=661.314 | | E(DIHE)=2652.901 E(IMPR)=201.419 E(VDW )=-8852.327 E(ELEC)=-21397.498 | | E(HARM)=0.000 E(CDIH)=11.631 E(NOE )=12.382 E(SANI)=110.455 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-25824.721 grad(E)=13.913 E(BOND)=778.764 E(ANGL)=657.142 | | E(DIHE)=2653.028 E(IMPR)=216.761 E(VDW )=-8893.049 E(ELEC)=-21371.328 | | E(HARM)=0.000 E(CDIH)=11.301 E(NOE )=12.333 E(SANI)=110.329 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0000 ----------------------- | Etotal =-25885.100 grad(E)=8.828 E(BOND)=767.116 E(ANGL)=657.093 | | E(DIHE)=2653.063 E(IMPR)=204.316 E(VDW )=-8983.963 E(ELEC)=-21316.233 | | E(HARM)=0.000 E(CDIH)=11.039 E(NOE )=12.195 E(SANI)=110.274 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-25885.653 grad(E)=7.936 E(BOND)=767.379 E(ANGL)=656.088 | | E(DIHE)=2653.040 E(IMPR)=201.643 E(VDW )=-8976.325 E(ELEC)=-21321.019 | | E(HARM)=0.000 E(CDIH)=11.061 E(NOE )=12.205 E(SANI)=110.275 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0000 ----------------------- | Etotal =-25919.589 grad(E)=6.542 E(BOND)=757.286 E(ANGL)=652.175 | | E(DIHE)=2653.176 E(IMPR)=196.955 E(VDW )=-9005.376 E(ELEC)=-21307.504 | | E(HARM)=0.000 E(CDIH)=11.267 E(NOE )=12.129 E(SANI)=110.303 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-25965.094 grad(E)=10.404 E(BOND)=737.230 E(ANGL)=655.330 | | E(DIHE)=2653.798 E(IMPR)=211.494 E(VDW )=-9091.771 E(ELEC)=-21265.517 | | E(HARM)=0.000 E(CDIH)=11.977 E(NOE )=11.916 E(SANI)=110.448 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0001 ----------------------- | Etotal =-25966.552 grad(E)=18.249 E(BOND)=722.714 E(ANGL)=688.148 | | E(DIHE)=2655.249 E(IMPR)=244.431 E(VDW )=-9193.518 E(ELEC)=-21217.778 | | E(HARM)=0.000 E(CDIH)=12.128 E(NOE )=11.678 E(SANI)=110.396 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-26005.115 grad(E)=7.973 E(BOND)=724.667 E(ANGL)=664.769 | | E(DIHE)=2654.427 E(IMPR)=202.646 E(VDW )=-9144.380 E(ELEC)=-21241.468 | | E(HARM)=0.000 E(CDIH)=12.039 E(NOE )=11.788 E(SANI)=110.398 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0000 ----------------------- | Etotal =-26042.403 grad(E)=5.566 E(BOND)=718.415 E(ANGL)=654.680 | | E(DIHE)=2654.245 E(IMPR)=198.428 E(VDW )=-9172.504 E(ELEC)=-21230.090 | | E(HARM)=0.000 E(CDIH)=12.256 E(NOE )=11.687 E(SANI)=110.480 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-26052.047 grad(E)=8.007 E(BOND)=715.888 E(ANGL)=649.705 | | E(DIHE)=2654.122 E(IMPR)=209.351 E(VDW )=-9195.067 E(ELEC)=-21220.651 | | E(HARM)=0.000 E(CDIH)=12.440 E(NOE )=11.608 E(SANI)=110.558 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0001 ----------------------- | Etotal =-26105.952 grad(E)=7.814 E(BOND)=710.829 E(ANGL)=633.769 | | E(DIHE)=2654.110 E(IMPR)=205.822 E(VDW )=-9240.640 E(ELEC)=-21203.907 | | E(HARM)=0.000 E(CDIH)=12.176 E(NOE )=11.466 E(SANI)=110.423 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-26108.910 grad(E)=9.790 E(BOND)=711.809 E(ANGL)=632.546 | | E(DIHE)=2654.143 E(IMPR)=211.143 E(VDW )=-9253.522 E(ELEC)=-21198.951 | | E(HARM)=0.000 E(CDIH)=12.102 E(NOE )=11.427 E(SANI)=110.392 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0001 ----------------------- | Etotal =-26095.783 grad(E)=19.628 E(BOND)=715.130 E(ANGL)=632.748 | | E(DIHE)=2655.102 E(IMPR)=259.304 E(VDW )=-9312.466 E(ELEC)=-21178.565 | | E(HARM)=0.000 E(CDIH)=11.743 E(NOE )=11.314 E(SANI)=109.908 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-26134.394 grad(E)=7.095 E(BOND)=711.303 E(ANGL)=629.983 | | E(DIHE)=2654.541 E(IMPR)=206.671 E(VDW )=-9280.528 E(ELEC)=-21189.843 | | E(HARM)=0.000 E(CDIH)=11.938 E(NOE )=11.373 E(SANI)=110.168 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0000 ----------------------- | Etotal =-26159.264 grad(E)=6.058 E(BOND)=707.929 E(ANGL)=624.151 | | E(DIHE)=2654.631 E(IMPR)=204.280 E(VDW )=-9297.826 E(ELEC)=-21185.784 | | E(HARM)=0.000 E(CDIH)=12.050 E(NOE )=11.358 E(SANI)=109.946 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-26217.063 grad(E)=7.337 E(BOND)=709.739 E(ANGL)=618.613 | | E(DIHE)=2655.329 E(IMPR)=213.028 E(VDW )=-9381.768 E(ELEC)=-21164.942 | | E(HARM)=0.000 E(CDIH)=12.719 E(NOE )=11.319 E(SANI)=108.900 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-26243.994 grad(E)=17.744 E(BOND)=728.412 E(ANGL)=601.333 | | E(DIHE)=2655.042 E(IMPR)=259.447 E(VDW )=-9479.839 E(ELEC)=-21141.360 | | E(HARM)=0.000 E(CDIH)=13.396 E(NOE )=11.415 E(SANI)=108.160 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-26266.392 grad(E)=10.184 E(BOND)=716.902 E(ANGL)=602.821 | | E(DIHE)=2655.107 E(IMPR)=218.324 E(VDW )=-9441.535 E(ELEC)=-21150.917 | | E(HARM)=0.000 E(CDIH)=13.116 E(NOE )=11.362 E(SANI)=108.429 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-26315.191 grad(E)=8.555 E(BOND)=722.833 E(ANGL)=594.060 | | E(DIHE)=2655.381 E(IMPR)=215.505 E(VDW )=-9495.216 E(ELEC)=-21139.270 | | E(HARM)=0.000 E(CDIH)=12.240 E(NOE )=11.508 E(SANI)=107.767 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-26315.197 grad(E)=8.468 E(BOND)=722.679 E(ANGL)=594.048 | | E(DIHE)=2655.377 E(IMPR)=215.233 E(VDW )=-9494.668 E(ELEC)=-21139.395 | | E(HARM)=0.000 E(CDIH)=12.249 E(NOE )=11.506 E(SANI)=107.774 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-26356.113 grad(E)=6.690 E(BOND)=729.935 E(ANGL)=583.172 | | E(DIHE)=2655.745 E(IMPR)=205.210 E(VDW )=-9528.775 E(ELEC)=-21132.384 | | E(HARM)=0.000 E(CDIH)=11.773 E(NOE )=11.622 E(SANI)=107.589 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-26357.062 grad(E)=7.757 E(BOND)=731.869 E(ANGL)=582.186 | | E(DIHE)=2655.821 E(IMPR)=207.927 E(VDW )=-9534.633 E(ELEC)=-21131.130 | | E(HARM)=0.000 E(CDIH)=11.691 E(NOE )=11.644 E(SANI)=107.561 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0001 ----------------------- | Etotal =-26377.795 grad(E)=12.246 E(BOND)=739.313 E(ANGL)=571.327 | | E(DIHE)=2655.981 E(IMPR)=219.127 E(VDW )=-9567.819 E(ELEC)=-21126.484 | | E(HARM)=0.000 E(CDIH)=11.434 E(NOE )=11.752 E(SANI)=107.573 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-26381.870 grad(E)=8.421 E(BOND)=736.333 E(ANGL)=573.189 | | E(DIHE)=2655.913 E(IMPR)=208.166 E(VDW )=-9558.425 E(ELEC)=-21127.837 | | E(HARM)=0.000 E(CDIH)=11.507 E(NOE )=11.719 E(SANI)=107.565 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0000 ----------------------- | Etotal =-26417.206 grad(E)=4.811 E(BOND)=738.808 E(ANGL)=568.216 | | E(DIHE)=2656.287 E(IMPR)=196.844 E(VDW )=-9582.064 E(ELEC)=-21125.850 | | E(HARM)=0.000 E(CDIH)=11.203 E(NOE )=11.790 E(SANI)=107.559 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-26424.933 grad(E)=5.477 E(BOND)=743.588 E(ANGL)=568.874 | | E(DIHE)=2656.625 E(IMPR)=198.711 E(VDW )=-9598.793 E(ELEC)=-21124.347 | | E(HARM)=0.000 E(CDIH)=10.987 E(NOE )=11.848 E(SANI)=107.575 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0001 ----------------------- | Etotal =-26455.059 grad(E)=4.444 E(BOND)=738.630 E(ANGL)=566.389 | | E(DIHE)=2656.916 E(IMPR)=194.329 E(VDW )=-9618.412 E(ELEC)=-21123.251 | | E(HARM)=0.000 E(CDIH)=10.863 E(NOE )=11.837 E(SANI)=107.641 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-26475.809 grad(E)=7.548 E(BOND)=737.194 E(ANGL)=572.033 | | E(DIHE)=2657.556 E(IMPR)=199.993 E(VDW )=-9651.677 E(ELEC)=-21121.203 | | E(HARM)=0.000 E(CDIH)=10.662 E(NOE )=11.829 E(SANI)=107.803 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-26483.433 grad(E)=15.539 E(BOND)=742.131 E(ANGL)=571.431 | | E(DIHE)=2657.516 E(IMPR)=231.227 E(VDW )=-9704.047 E(ELEC)=-21112.994 | | E(HARM)=0.000 E(CDIH)=11.093 E(NOE )=11.695 E(SANI)=108.517 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-26503.300 grad(E)=7.632 E(BOND)=736.720 E(ANGL)=568.347 | | E(DIHE)=2657.490 E(IMPR)=200.831 E(VDW )=-9680.698 E(ELEC)=-21116.807 | | E(HARM)=0.000 E(CDIH)=10.888 E(NOE )=11.753 E(SANI)=108.178 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-26540.628 grad(E)=5.755 E(BOND)=728.989 E(ANGL)=561.495 | | E(DIHE)=2657.335 E(IMPR)=196.403 E(VDW )=-9704.643 E(ELEC)=-21110.820 | | E(HARM)=0.000 E(CDIH)=10.529 E(NOE )=11.672 E(SANI)=108.413 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-26546.694 grad(E)=7.968 E(BOND)=726.759 E(ANGL)=560.233 | | E(DIHE)=2657.275 E(IMPR)=204.022 E(VDW )=-9718.312 E(ELEC)=-21107.194 | | E(HARM)=0.000 E(CDIH)=10.323 E(NOE )=11.627 E(SANI)=108.573 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-26580.823 grad(E)=11.038 E(BOND)=716.606 E(ANGL)=550.940 | | E(DIHE)=2656.731 E(IMPR)=208.094 E(VDW )=-9750.204 E(ELEC)=-21093.031 | | E(HARM)=0.000 E(CDIH)=9.685 E(NOE )=11.523 E(SANI)=108.834 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-26582.449 grad(E)=8.996 E(BOND)=717.442 E(ANGL)=551.365 | | E(DIHE)=2656.815 E(IMPR)=202.207 E(VDW )=-9744.849 E(ELEC)=-21095.540 | | E(HARM)=0.000 E(CDIH)=9.793 E(NOE )=11.539 E(SANI)=108.780 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-26605.637 grad(E)=8.799 E(BOND)=710.350 E(ANGL)=540.369 | | E(DIHE)=2656.720 E(IMPR)=207.058 E(VDW )=-9769.686 E(ELEC)=-21080.411 | | E(HARM)=0.000 E(CDIH)=9.596 E(NOE )=11.480 E(SANI)=108.888 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-26608.900 grad(E)=6.079 E(BOND)=711.406 E(ANGL)=542.335 | | E(DIHE)=2656.735 E(IMPR)=198.472 E(VDW )=-9763.480 E(ELEC)=-21084.362 | | E(HARM)=0.000 E(CDIH)=9.646 E(NOE )=11.494 E(SANI)=108.854 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0000 ----------------------- | Etotal =-26630.206 grad(E)=4.911 E(BOND)=703.383 E(ANGL)=534.271 | | E(DIHE)=2657.024 E(IMPR)=195.887 E(VDW )=-9772.359 E(ELEC)=-21078.339 | | E(HARM)=0.000 E(CDIH)=9.715 E(NOE )=11.505 E(SANI)=108.708 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-26663.646 grad(E)=5.412 E(BOND)=686.101 E(ANGL)=520.654 | | E(DIHE)=2658.283 E(IMPR)=199.825 E(VDW )=-9801.696 E(ELEC)=-21056.622 | | E(HARM)=0.000 E(CDIH)=10.008 E(NOE )=11.559 E(SANI)=108.241 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-26680.296 grad(E)=12.757 E(BOND)=662.642 E(ANGL)=523.470 | | E(DIHE)=2658.651 E(IMPR)=230.035 E(VDW )=-9845.512 E(ELEC)=-21038.888 | | E(HARM)=0.000 E(CDIH)=9.928 E(NOE )=11.773 E(SANI)=107.607 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-26690.284 grad(E)=7.677 E(BOND)=669.270 E(ANGL)=520.161 | | E(DIHE)=2658.479 E(IMPR)=207.297 E(VDW )=-9829.308 E(ELEC)=-21045.664 | | E(HARM)=0.000 E(CDIH)=9.955 E(NOE )=11.688 E(SANI)=107.837 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0001 ----------------------- | Etotal =-26720.975 grad(E)=5.897 E(BOND)=661.111 E(ANGL)=519.720 | | E(DIHE)=2658.353 E(IMPR)=206.603 E(VDW )=-9860.673 E(ELEC)=-21035.663 | | E(HARM)=0.000 E(CDIH)=10.149 E(NOE )=11.830 E(SANI)=107.594 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-26721.700 grad(E)=6.845 E(BOND)=660.477 E(ANGL)=520.687 | | E(DIHE)=2658.352 E(IMPR)=209.168 E(VDW )=-9866.123 E(ELEC)=-21033.858 | | E(HARM)=0.000 E(CDIH)=10.185 E(NOE )=11.857 E(SANI)=107.555 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-26747.908 grad(E)=6.258 E(BOND)=655.105 E(ANGL)=525.639 | | E(DIHE)=2658.469 E(IMPR)=207.610 E(VDW )=-9896.168 E(ELEC)=-21027.754 | | E(HARM)=0.000 E(CDIH)=9.876 E(NOE )=12.029 E(SANI)=107.285 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-26748.141 grad(E)=6.856 E(BOND)=654.905 E(ANGL)=526.447 | | E(DIHE)=2658.484 E(IMPR)=209.189 E(VDW )=-9899.204 E(ELEC)=-21027.114 | | E(HARM)=0.000 E(CDIH)=9.846 E(NOE )=12.048 E(SANI)=107.259 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-26766.527 grad(E)=10.186 E(BOND)=653.884 E(ANGL)=529.058 | | E(DIHE)=2659.090 E(IMPR)=217.562 E(VDW )=-9932.151 E(ELEC)=-21022.651 | | E(HARM)=0.000 E(CDIH)=9.445 E(NOE )=12.249 E(SANI)=106.988 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-26768.398 grad(E)=7.661 E(BOND)=653.474 E(ANGL)=527.764 | | E(DIHE)=2658.935 E(IMPR)=210.964 E(VDW )=-9924.613 E(ELEC)=-21023.707 | | E(HARM)=0.000 E(CDIH)=9.536 E(NOE )=12.201 E(SANI)=107.048 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0000 ----------------------- | Etotal =-26798.742 grad(E)=4.561 E(BOND)=655.959 E(ANGL)=524.893 | | E(DIHE)=2659.362 E(IMPR)=203.609 E(VDW )=-9950.742 E(ELEC)=-21020.564 | | E(HARM)=0.000 E(CDIH)=9.488 E(NOE )=12.337 E(SANI)=106.915 | ------------------------------------------------------------------------------- NBONDS: found 797282 intra-atom interactions --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-26808.705 grad(E)=4.834 E(BOND)=663.001 E(ANGL)=528.156 | | E(DIHE)=2659.875 E(IMPR)=204.530 E(VDW )=-9975.635 E(ELEC)=-21017.363 | | E(HARM)=0.000 E(CDIH)=9.447 E(NOE )=12.479 E(SANI)=106.804 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-26834.253 grad(E)=3.664 E(BOND)=660.958 E(ANGL)=525.750 | | E(DIHE)=2659.875 E(IMPR)=201.044 E(VDW )=-9997.691 E(ELEC)=-21012.815 | | E(HARM)=0.000 E(CDIH)=9.412 E(NOE )=12.557 E(SANI)=106.658 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-26849.688 grad(E)=5.540 E(BOND)=663.287 E(ANGL)=529.824 | | E(DIHE)=2660.059 E(IMPR)=205.667 E(VDW )=-10031.556 E(ELEC)=-21005.483 | | E(HARM)=0.000 E(CDIH)=9.371 E(NOE )=12.691 E(SANI)=106.451 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-26854.085 grad(E)=12.686 E(BOND)=660.575 E(ANGL)=548.971 | | E(DIHE)=2660.487 E(IMPR)=227.197 E(VDW )=-10092.094 E(ELEC)=-20986.985 | | E(HARM)=0.000 E(CDIH)=8.835 E(NOE )=12.863 E(SANI)=106.067 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-26871.336 grad(E)=6.171 E(BOND)=659.331 E(ANGL)=536.514 | | E(DIHE)=2660.252 E(IMPR)=204.301 E(VDW )=-10064.063 E(ELEC)=-20995.755 | | E(HARM)=0.000 E(CDIH)=9.070 E(NOE )=12.777 E(SANI)=106.237 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-26888.637 grad(E)=8.147 E(BOND)=659.052 E(ANGL)=536.683 | | E(DIHE)=2660.309 E(IMPR)=211.428 E(VDW )=-10102.105 E(ELEC)=-20982.098 | | E(HARM)=0.000 E(CDIH)=9.135 E(NOE )=12.805 E(SANI)=106.153 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-26889.364 grad(E)=6.716 E(BOND)=658.698 E(ANGL)=536.225 | | E(DIHE)=2660.291 E(IMPR)=207.549 E(VDW )=-10095.831 E(ELEC)=-20984.386 | | E(HARM)=0.000 E(CDIH)=9.124 E(NOE )=12.800 E(SANI)=106.166 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0000 ----------------------- | Etotal =-26913.484 grad(E)=4.901 E(BOND)=660.023 E(ANGL)=536.508 | | E(DIHE)=2660.487 E(IMPR)=203.366 E(VDW )=-10129.989 E(ELEC)=-20971.937 | | E(HARM)=0.000 E(CDIH)=9.175 E(NOE )=12.812 E(SANI)=106.071 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-26916.595 grad(E)=6.547 E(BOND)=662.354 E(ANGL)=538.406 | | E(DIHE)=2660.621 E(IMPR)=206.637 E(VDW )=-10147.099 E(ELEC)=-20965.567 | | E(HARM)=0.000 E(CDIH)=9.203 E(NOE )=12.821 E(SANI)=106.029 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-26924.532 grad(E)=10.452 E(BOND)=667.385 E(ANGL)=544.860 | | E(DIHE)=2661.083 E(IMPR)=220.234 E(VDW )=-10197.775 E(ELEC)=-20947.948 | | E(HARM)=0.000 E(CDIH)=9.023 E(NOE )=12.879 E(SANI)=105.725 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-26931.890 grad(E)=5.578 E(BOND)=664.351 E(ANGL)=541.161 | | E(DIHE)=2660.881 E(IMPR)=206.310 E(VDW )=-10177.208 E(ELEC)=-20955.180 | | E(HARM)=0.000 E(CDIH)=9.095 E(NOE )=12.854 E(SANI)=105.846 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0000 ----------------------- | Etotal =-26950.665 grad(E)=4.137 E(BOND)=667.762 E(ANGL)=538.535 | | E(DIHE)=2660.872 E(IMPR)=203.239 E(VDW )=-10201.210 E(ELEC)=-20947.581 | | E(HARM)=0.000 E(CDIH)=9.150 E(NOE )=12.876 E(SANI)=105.693 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-26968.691 grad(E)=4.518 E(BOND)=682.356 E(ANGL)=540.105 | | E(DIHE)=2660.990 E(IMPR)=205.949 E(VDW )=-10255.858 E(ELEC)=-20929.824 | | E(HARM)=0.000 E(CDIH)=9.289 E(NOE )=12.939 E(SANI)=105.363 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-26993.243 grad(E)=5.539 E(BOND)=694.669 E(ANGL)=539.238 | | E(DIHE)=2660.939 E(IMPR)=209.744 E(VDW )=-10307.595 E(ELEC)=-20917.926 | | E(HARM)=0.000 E(CDIH)=9.500 E(NOE )=13.041 E(SANI)=105.148 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-26993.252 grad(E)=5.645 E(BOND)=694.983 E(ANGL)=539.315 | | E(DIHE)=2660.939 E(IMPR)=210.100 E(VDW )=-10308.587 E(ELEC)=-20917.693 | | E(HARM)=0.000 E(CDIH)=9.504 E(NOE )=13.043 E(SANI)=105.145 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-27006.973 grad(E)=9.607 E(BOND)=708.159 E(ANGL)=545.874 | | E(DIHE)=2661.195 E(IMPR)=216.475 E(VDW )=-10358.449 E(ELEC)=-20908.014 | | E(HARM)=0.000 E(CDIH)=9.575 E(NOE )=13.161 E(SANI)=105.052 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-27010.292 grad(E)=6.439 E(BOND)=703.218 E(ANGL)=542.686 | | E(DIHE)=2661.100 E(IMPR)=209.303 E(VDW )=-10343.361 E(ELEC)=-20910.988 | | E(HARM)=0.000 E(CDIH)=9.550 E(NOE )=13.123 E(SANI)=105.076 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0000 ----------------------- | Etotal =-27023.675 grad(E)=5.649 E(BOND)=712.343 E(ANGL)=545.934 | | E(DIHE)=2661.284 E(IMPR)=209.949 E(VDW )=-10377.050 E(ELEC)=-20904.077 | | E(HARM)=0.000 E(CDIH)=9.633 E(NOE )=13.185 E(SANI)=105.124 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-27024.323 grad(E)=4.529 E(BOND)=710.483 E(ANGL)=545.052 | | E(DIHE)=2661.248 E(IMPR)=207.447 E(VDW )=-10371.155 E(ELEC)=-20905.302 | | E(HARM)=0.000 E(CDIH)=9.618 E(NOE )=13.174 E(SANI)=105.114 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0000 ----------------------- | Etotal =-27036.311 grad(E)=3.813 E(BOND)=711.344 E(ANGL)=543.001 | | E(DIHE)=2661.142 E(IMPR)=205.823 E(VDW )=-10383.916 E(ELEC)=-20901.699 | | E(HARM)=0.000 E(CDIH)=9.625 E(NOE )=13.179 E(SANI)=105.189 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-27050.899 grad(E)=6.790 E(BOND)=718.337 E(ANGL)=542.435 | | E(DIHE)=2660.908 E(IMPR)=209.947 E(VDW )=-10419.434 E(ELEC)=-20891.366 | | E(HARM)=0.000 E(CDIH)=9.651 E(NOE )=13.199 E(SANI)=105.424 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-27063.131 grad(E)=8.213 E(BOND)=722.948 E(ANGL)=553.017 | | E(DIHE)=2660.878 E(IMPR)=212.813 E(VDW )=-10465.482 E(ELEC)=-20875.383 | | E(HARM)=0.000 E(CDIH)=9.233 E(NOE )=13.277 E(SANI)=105.569 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-27068.156 grad(E)=4.708 E(BOND)=719.988 E(ANGL)=547.818 | | E(DIHE)=2660.867 E(IMPR)=205.612 E(VDW )=-10449.575 E(ELEC)=-20880.998 | | E(HARM)=0.000 E(CDIH)=9.372 E(NOE )=13.247 E(SANI)=105.513 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0000 ----------------------- | Etotal =-27081.919 grad(E)=3.769 E(BOND)=718.185 E(ANGL)=545.886 | | E(DIHE)=2660.841 E(IMPR)=203.648 E(VDW )=-10465.977 E(ELEC)=-20872.690 | | E(HARM)=0.000 E(CDIH)=9.358 E(NOE )=13.265 E(SANI)=105.565 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-27098.318 grad(E)=5.355 E(BOND)=719.275 E(ANGL)=546.382 | | E(DIHE)=2660.836 E(IMPR)=206.908 E(VDW )=-10510.728 E(ELEC)=-20849.372 | | E(HARM)=0.000 E(CDIH)=9.329 E(NOE )=13.323 E(SANI)=105.731 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0001 ----------------------- | Etotal =-27076.402 grad(E)=17.697 E(BOND)=720.073 E(ANGL)=552.511 | | E(DIHE)=2661.076 E(IMPR)=246.996 E(VDW )=-10573.753 E(ELEC)=-20812.182 | | E(HARM)=0.000 E(CDIH)=9.463 E(NOE )=13.447 E(SANI)=105.966 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-27109.358 grad(E)=5.558 E(BOND)=718.048 E(ANGL)=547.078 | | E(DIHE)=2660.901 E(IMPR)=205.965 E(VDW )=-10534.143 E(ELEC)=-20835.758 | | E(HARM)=0.000 E(CDIH)=9.375 E(NOE )=13.365 E(SANI)=105.811 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0000 ----------------------- | Etotal =-27123.508 grad(E)=3.790 E(BOND)=714.637 E(ANGL)=547.648 | | E(DIHE)=2661.036 E(IMPR)=204.212 E(VDW )=-10559.067 E(ELEC)=-20820.754 | | E(HARM)=0.000 E(CDIH)=9.468 E(NOE )=13.420 E(SANI)=105.892 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-27124.733 grad(E)=4.791 E(BOND)=713.830 E(ANGL)=548.509 | | E(DIHE)=2661.097 E(IMPR)=206.567 E(VDW )=-10568.753 E(ELEC)=-20814.857 | | E(HARM)=0.000 E(CDIH)=9.506 E(NOE )=13.443 E(SANI)=105.926 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0001 ----------------------- | Etotal =-27141.822 grad(E)=3.115 E(BOND)=711.195 E(ANGL)=547.642 | | E(DIHE)=2660.892 E(IMPR)=204.098 E(VDW )=-10595.709 E(ELEC)=-20799.229 | | E(HARM)=0.000 E(CDIH)=9.735 E(NOE )=13.503 E(SANI)=106.051 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-27147.794 grad(E)=3.916 E(BOND)=710.719 E(ANGL)=549.845 | | E(DIHE)=2660.706 E(IMPR)=207.390 E(VDW )=-10623.141 E(ELEC)=-20783.056 | | E(HARM)=0.000 E(CDIH)=9.979 E(NOE )=13.571 E(SANI)=106.192 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-27169.825 grad(E)=3.722 E(BOND)=709.976 E(ANGL)=549.259 | | E(DIHE)=2660.295 E(IMPR)=208.483 E(VDW )=-10662.327 E(ELEC)=-20765.475 | | E(HARM)=0.000 E(CDIH)=10.019 E(NOE )=13.682 E(SANI)=106.262 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-27175.080 grad(E)=5.847 E(BOND)=712.208 E(ANGL)=552.150 | | E(DIHE)=2660.019 E(IMPR)=214.436 E(VDW )=-10692.316 E(ELEC)=-20751.740 | | E(HARM)=0.000 E(CDIH)=10.054 E(NOE )=13.776 E(SANI)=106.333 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-27153.252 grad(E)=17.428 E(BOND)=721.390 E(ANGL)=563.765 | | E(DIHE)=2659.582 E(IMPR)=257.283 E(VDW )=-10762.730 E(ELEC)=-20723.201 | | E(HARM)=0.000 E(CDIH)=10.116 E(NOE )=14.004 E(SANI)=106.539 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-27184.824 grad(E)=5.015 E(BOND)=714.320 E(ANGL)=555.094 | | E(DIHE)=2659.846 E(IMPR)=214.912 E(VDW )=-10717.775 E(ELEC)=-20741.551 | | E(HARM)=0.000 E(CDIH)=10.075 E(NOE )=13.854 E(SANI)=106.400 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0000 ----------------------- | Etotal =-27197.020 grad(E)=3.884 E(BOND)=714.508 E(ANGL)=557.435 | | E(DIHE)=2659.762 E(IMPR)=213.216 E(VDW )=-10737.524 E(ELEC)=-20734.841 | | E(HARM)=0.000 E(CDIH)=10.055 E(NOE )=13.915 E(SANI)=106.454 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-27209.304 grad(E)=5.230 E(BOND)=718.645 E(ANGL)=567.230 | | E(DIHE)=2659.621 E(IMPR)=217.721 E(VDW )=-10784.661 E(ELEC)=-20718.541 | | E(HARM)=0.000 E(CDIH)=10.014 E(NOE )=14.071 E(SANI)=106.597 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-27221.118 grad(E)=8.174 E(BOND)=721.902 E(ANGL)=587.098 | | E(DIHE)=2659.456 E(IMPR)=222.178 E(VDW )=-10848.407 E(ELEC)=-20694.291 | | E(HARM)=0.000 E(CDIH)=9.753 E(NOE )=14.312 E(SANI)=106.880 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-27225.443 grad(E)=5.081 E(BOND)=719.680 E(ANGL)=578.931 | | E(DIHE)=2659.493 E(IMPR)=215.103 E(VDW )=-10826.934 E(ELEC)=-20702.559 | | E(HARM)=0.000 E(CDIH)=9.838 E(NOE )=14.227 E(SANI)=106.779 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0001 ----------------------- | Etotal =-27236.808 grad(E)=5.957 E(BOND)=721.588 E(ANGL)=580.351 | | E(DIHE)=2658.996 E(IMPR)=218.062 E(VDW )=-10863.320 E(ELEC)=-20683.948 | | E(HARM)=0.000 E(CDIH)=9.972 E(NOE )=14.318 E(SANI)=107.174 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-27237.457 grad(E)=4.771 E(BOND)=720.878 E(ANGL)=579.682 | | E(DIHE)=2659.084 E(IMPR)=215.548 E(VDW )=-10856.538 E(ELEC)=-20687.456 | | E(HARM)=0.000 E(CDIH)=9.946 E(NOE )=14.301 E(SANI)=107.098 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-27252.968 grad(E)=3.776 E(BOND)=718.341 E(ANGL)=577.864 | | E(DIHE)=2658.871 E(IMPR)=212.110 E(VDW )=-10879.946 E(ELEC)=-20671.868 | | E(HARM)=0.000 E(CDIH)=9.913 E(NOE )=14.355 E(SANI)=107.392 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-27256.327 grad(E)=5.497 E(BOND)=717.944 E(ANGL)=578.432 | | E(DIHE)=2658.744 E(IMPR)=213.882 E(VDW )=-10896.722 E(ELEC)=-20660.510 | | E(HARM)=0.000 E(CDIH)=9.893 E(NOE )=14.397 E(SANI)=107.613 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0001 ----------------------- | Etotal =-27251.746 grad(E)=11.450 E(BOND)=715.235 E(ANGL)=579.945 | | E(DIHE)=2658.548 E(IMPR)=229.553 E(VDW )=-10934.673 E(ELEC)=-20632.596 | | E(HARM)=0.000 E(CDIH)=9.703 E(NOE )=14.484 E(SANI)=108.055 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-27264.733 grad(E)=4.142 E(BOND)=716.014 E(ANGL)=578.126 | | E(DIHE)=2658.644 E(IMPR)=212.306 E(VDW )=-10913.796 E(ELEC)=-20648.073 | | E(HARM)=0.000 E(CDIH)=9.805 E(NOE )=14.435 E(SANI)=107.806 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0000 ----------------------- | Etotal =-27273.170 grad(E)=3.402 E(BOND)=714.024 E(ANGL)=574.793 | | E(DIHE)=2658.680 E(IMPR)=211.116 E(VDW )=-10923.287 E(ELEC)=-20640.602 | | E(HARM)=0.000 E(CDIH)=9.780 E(NOE )=14.438 E(SANI)=107.886 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-27287.385 grad(E)=4.277 E(BOND)=710.925 E(ANGL)=567.764 | | E(DIHE)=2658.886 E(IMPR)=213.427 E(VDW )=-10958.571 E(ELEC)=-20612.185 | | E(HARM)=0.000 E(CDIH)=9.704 E(NOE )=14.456 E(SANI)=108.208 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0001 ----------------------- | Etotal =-27299.061 grad(E)=7.457 E(BOND)=709.495 E(ANGL)=566.279 | | E(DIHE)=2658.718 E(IMPR)=222.097 E(VDW )=-11006.651 E(ELEC)=-20581.750 | | E(HARM)=0.000 E(CDIH)=9.814 E(NOE )=14.464 E(SANI)=108.473 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-27302.638 grad(E)=4.846 E(BOND)=709.090 E(ANGL)=565.744 | | E(DIHE)=2658.763 E(IMPR)=214.024 E(VDW )=-10991.206 E(ELEC)=-20591.671 | | E(HARM)=0.000 E(CDIH)=9.776 E(NOE )=14.459 E(SANI)=108.382 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-27314.748 grad(E)=7.544 E(BOND)=707.196 E(ANGL)=568.798 | | E(DIHE)=2658.294 E(IMPR)=219.311 E(VDW )=-11024.764 E(ELEC)=-20576.352 | | E(HARM)=0.000 E(CDIH)=9.830 E(NOE )=14.485 E(SANI)=108.454 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-27315.286 grad(E)=6.213 E(BOND)=707.172 E(ANGL)=567.892 | | E(DIHE)=2658.369 E(IMPR)=216.612 E(VDW )=-11019.102 E(ELEC)=-20578.968 | | E(HARM)=0.000 E(CDIH)=9.820 E(NOE )=14.480 E(SANI)=108.440 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0000 ----------------------- | Etotal =-27331.848 grad(E)=3.440 E(BOND)=708.899 E(ANGL)=570.219 | | E(DIHE)=2657.984 E(IMPR)=212.202 E(VDW )=-11045.572 E(ELEC)=-20568.547 | | E(HARM)=0.000 E(CDIH)=9.960 E(NOE )=14.496 E(SANI)=108.510 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-27333.602 grad(E)=4.119 E(BOND)=710.701 E(ANGL)=572.487 | | E(DIHE)=2657.828 E(IMPR)=213.395 E(VDW )=-11057.207 E(ELEC)=-20563.884 | | E(HARM)=0.000 E(CDIH)=10.026 E(NOE )=14.505 E(SANI)=108.546 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0001 ----------------------- | Etotal =-27341.896 grad(E)=4.579 E(BOND)=713.739 E(ANGL)=569.322 | | E(DIHE)=2657.681 E(IMPR)=214.440 E(VDW )=-11070.752 E(ELEC)=-20559.589 | | E(HARM)=0.000 E(CDIH)=10.139 E(NOE )=14.515 E(SANI)=108.610 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-27341.906 grad(E)=4.743 E(BOND)=713.882 E(ANGL)=569.252 | | E(DIHE)=2657.677 E(IMPR)=214.685 E(VDW )=-11071.242 E(ELEC)=-20559.432 | | E(HARM)=0.000 E(CDIH)=10.144 E(NOE )=14.515 E(SANI)=108.612 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0000 ----------------------- | Etotal =-27354.503 grad(E)=2.895 E(BOND)=714.832 E(ANGL)=568.009 | | E(DIHE)=2657.847 E(IMPR)=212.060 E(VDW )=-11084.182 E(ELEC)=-20556.269 | | E(HARM)=0.000 E(CDIH)=10.025 E(NOE )=14.558 E(SANI)=108.616 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-27359.093 grad(E)=3.121 E(BOND)=718.241 E(ANGL)=569.525 | | E(DIHE)=2658.084 E(IMPR)=212.496 E(VDW )=-11097.684 E(ELEC)=-20552.892 | | E(HARM)=0.000 E(CDIH)=9.901 E(NOE )=14.608 E(SANI)=108.628 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0001 ----------------------- | Etotal =-27369.091 grad(E)=3.771 E(BOND)=715.144 E(ANGL)=568.500 | | E(DIHE)=2657.998 E(IMPR)=212.525 E(VDW )=-11109.306 E(ELEC)=-20547.206 | | E(HARM)=0.000 E(CDIH)=9.895 E(NOE )=14.659 E(SANI)=108.699 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-27370.539 grad(E)=5.563 E(BOND)=714.088 E(ANGL)=568.716 | | E(DIHE)=2657.959 E(IMPR)=215.054 E(VDW )=-11115.607 E(ELEC)=-20544.072 | | E(HARM)=0.000 E(CDIH)=9.893 E(NOE )=14.689 E(SANI)=108.741 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0000 ----------------------- | Etotal =-27380.443 grad(E)=4.737 E(BOND)=711.303 E(ANGL)=569.421 | | E(DIHE)=2657.824 E(IMPR)=214.255 E(VDW )=-11134.031 E(ELEC)=-20532.890 | | E(HARM)=0.000 E(CDIH)=10.011 E(NOE )=14.769 E(SANI)=108.895 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-27380.626 grad(E)=4.130 E(BOND)=711.449 E(ANGL)=569.121 | | E(DIHE)=2657.837 E(IMPR)=213.429 E(VDW )=-11131.877 E(ELEC)=-20534.216 | | E(HARM)=0.000 E(CDIH)=9.997 E(NOE )=14.759 E(SANI)=108.876 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0000 ----------------------- | Etotal =-27389.404 grad(E)=2.983 E(BOND)=709.003 E(ANGL)=567.960 | | E(DIHE)=2657.702 E(IMPR)=211.225 E(VDW )=-11142.178 E(ELEC)=-20526.937 | | E(HARM)=0.000 E(CDIH)=10.097 E(NOE )=14.796 E(SANI)=108.929 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-27394.169 grad(E)=4.076 E(BOND)=706.563 E(ANGL)=567.448 | | E(DIHE)=2657.519 E(IMPR)=213.434 E(VDW )=-11156.902 E(ELEC)=-20516.343 | | E(HARM)=0.000 E(CDIH)=10.247 E(NOE )=14.853 E(SANI)=109.013 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0001 ----------------------- | Etotal =-27411.185 grad(E)=3.841 E(BOND)=700.840 E(ANGL)=564.833 | | E(DIHE)=2657.705 E(IMPR)=211.351 E(VDW )=-11184.127 E(ELEC)=-20495.923 | | E(HARM)=0.000 E(CDIH)=10.252 E(NOE )=14.955 E(SANI)=108.928 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-27412.853 grad(E)=5.143 E(BOND)=699.709 E(ANGL)=565.438 | | E(DIHE)=2657.810 E(IMPR)=212.708 E(VDW )=-11195.436 E(ELEC)=-20487.238 | | E(HARM)=0.000 E(CDIH)=10.256 E(NOE )=15.002 E(SANI)=108.897 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0001 ----------------------- | Etotal =-27410.906 grad(E)=10.023 E(BOND)=701.820 E(ANGL)=559.708 | | E(DIHE)=2658.194 E(IMPR)=224.673 E(VDW )=-11230.079 E(ELEC)=-20459.513 | | E(HARM)=0.000 E(CDIH)=10.475 E(NOE )=15.101 E(SANI)=108.713 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-27421.729 grad(E)=3.868 E(BOND)=699.717 E(ANGL)=561.516 | | E(DIHE)=2657.978 E(IMPR)=211.038 E(VDW )=-11212.123 E(ELEC)=-20474.064 | | E(HARM)=0.000 E(CDIH)=10.358 E(NOE )=15.047 E(SANI)=108.805 | ------------------------------------------------------------------------------- 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 5881 SELRPN> (not resname TIP* ) SELRPN: 2290 atoms have been selected out of 5881 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 $FILENAME set to "refinedPDB/resa_17.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_17_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_17.vio" (string) CNSsolve> end if CNSsolve> CNSsolve> set display_file=$viofile end ASSFIL: file resa_17.vio opened. CNSsolve> set print_file=$viofile end CNSsolve> energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 7060 exclusions and 5857 interactions(1-4) --------------- cycle= 1 -------------------------------------------------- | Etotal =-5075.350 grad(E)=7.216 E(BOND)=423.113 E(ANGL)=535.079 | | E(DIHE)=664.494 E(IMPR)=211.038 E(VDW )=-1122.695 E(ELEC)=-5920.589 | | E(HARM)=0.000 E(CDIH)=10.358 E(NOE )=15.047 E(SANI)=108.805 | ------------------------------------------------------------------------------- CNSsolve> CNSsolve> @TOPOWAT:print_coorheader.cns ASSFIL: file print_coorheader.cns opened. CNSsolve>!$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 =-5075.350 grad(E)=7.216 E(BOND)=423.113 E(ANGL)=535.079 | | E(DIHE)=664.494 E(IMPR)=211.038 E(VDW )=-1122.695 E(ELEC)=-5920.589 | | E(HARM)=0.000 E(CDIH)=10.358 E(NOE )=15.047 E(SANI)=108.805 | ------------------------------------------------------------------------------- CNSsolve>set echo on end CNSsolve> CNSsolve>! noe CNSsolve>print threshold=0.2 noe CNSsolve>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.858264E-02 (real) CNSsolve>evaluate ($vio_noe=$violations) EVALUATE: symbol $VIO_NOE set to 0.00000 (real) CNSsolve> CNSsolve>! dihe CNSsolve>print threshold=5.0 cdih Total number of dihedral angle restraints= 196 overall scale = 200.0000 Number of dihedral angle restraints= 196 Number of violations greater than 5.000: 2 RMS deviation= 0.931 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.931356 (real) CNSsolve>evaluate ($vio_cdih=$violations) EVALUATE: symbol $VIO_CDIH set to 2.00000 (real) CNSsolve> CNSsolve>print thres=0.05 bonds Number of violations greater 0.050: 2 RMS deviation= 0.014 CNSsolve>evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.135633E-01 (real) CNSsolve> CNSsolve>print thres=5. angles Number of violations greater 5.000: 0 RMS deviation= 0.916 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.915671 (real) CNSsolve> CNSsolve>print thres=5. impropers Number of violations greater 5.000: 58 RMS deviation= 2.191 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 2.19117 (real) CNSsolve> CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 1199 RMS deviation= 41.008 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 41.0084 (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 $RMS_SANI set to 1.67054 (real) CNSsolve> evaluate ($vio_sani=$violations) EVALUATE: symbol $VIO_SANI set to 19.0000 (real) CNSsolve> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> sani print threshold=2.0 class rdc2 end CNSsolve> end if CNSsolve>end if CNSsolve> CNSsolve>! remarks initial random number seed: $seed CNSsolve>remarks =============================================================== CNSsolve>remarks overall bonds angles improper dihe CNSsolve>remarks energies: $ener, $bond, $angl, $impr, $dihe CNSsolve>remarks vdw: $vdw elec: $elec CNSsolve>remarks noe: $noe cdih: $cdih sani: $sani CNSsolve>remarks =============================================================== CNSsolve>remarks bonds,angles,impropers,dihe,noe,cdih CNSsolve>remarks rms-dev.: $rms_bonds,$rms_angles,$rms_impropers,$rms_dihedrals,$rms_noe,$rms_cdih CNSsolve>remarks =============================================================== CNSsolve>remarks violations.: CNSsolve>remarks noe(>0.2): $vio_noe, cdih(>5): $vio_cdih, sani (>2Hz): $vio_sani CNSsolve>remarks =============================================================== CNSsolve> CNSsolve> CNSsolve> display overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,sani CNSsolve> display energies: $ener, $bond, $angl, $impr, $dihe, $vdw, $elec, $noe, $cdih, $sani CNSsolve> do (q=1) (all) SELRPN: 5881 atoms have been selected out of 5881 CNSsolve> CNSsolve> write coordinates sele= ((not resn TIP3) and not resn ANI) output =$filename end SELRPN: 2282 atoms have been selected out of 5881 ASSFIL: file resa_17.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_17_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: 23733520 bytes Maximum dynamic memory overhead: 3888 bytes Program started at: 14:40:20 on 29-Apr-2011 Program stopped at: 14:47:28 on 29-Apr-2011 CPU time used: 427.1181 seconds ============================================================